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(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoic acid
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ChemBase ID:
167192
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Molecular Formular:
C20H26O2
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Molecular Mass:
298.41924
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Monoisotopic Mass:
298.19328007
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SMILES and InChIs
SMILES:
C1C=CC(=C(C1(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C)C
Canonical SMILES:
C/C(=C\C=C\C(=C\C(=O)O)\C)/C=C/C1=C(C)C=CCC1(C)C
InChI:
InChI=1S/C20H26O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6-12,14H,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
InChIKey:
SYESMXTWOAQFET-YCNIQYBTSA-N
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Cite this record
CBID:167192 http://www.chembase.cn/molecule-167192.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoic acid
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IUPAC Traditional name
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(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoic acid
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Synonyms
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(all-E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-2,4,6,8-nonatetraenoic Acid
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3-Dehydroretinoic Acid
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3,4-Didehydro-all-trans-retinoic Acid
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3,4-Didehydroretinoic Acid
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Ro 8-7057
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Vitamin A2 Acid
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all-trans-Vitamin A2 Acid
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all-trans-3,4-Didehydro Retinoic Acid
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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4.996648
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H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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4.0309744
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LogD (pH = 7.4)
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2.278708
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Log P
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4.6524463
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Molar Refractivity
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98.9074 cm3
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Polarizability
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35.940125 Å3
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Polar Surface Area
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37.3 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Gross, J., et al.: Biochem. J., 101, 747 (1966)
- • Matsuno, T., et al.: Comp. Biochem. Physiol., 80B, 779 (1966)
- • Ross, S., et al.: Physiol. Rev., 80, 1021 (1966)
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PATENTS
PATENTS
PubChem Patent
Google Patent