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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-tetraen-1-yl acetate
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ChemBase ID:
165693
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Molecular Formular:
C22H30O2
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Molecular Mass:
326.4724
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Monoisotopic Mass:
326.2245802
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SMILES and InChIs
SMILES:
C1C=CC(=C(C1(C)C)/C=C/C(=C/C=C/C(=C/COC(=O)C)/C)/C)C
Canonical SMILES:
CC(=O)OC/C=C(/C=C/C=C(/C=C/C1=C(C)C=CCC1(C)C)\C)\C
InChI:
InChI=1S/C22H30O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7-14H,15-16H2,1-6H3/b10-7+,13-12+,17-9+,18-14+
InChIKey:
FKPNTWPSTBQDNM-QHLGVNSISA-N
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Cite this record
CBID:165693 http://www.chembase.cn/molecule-165693.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-tetraen-1-yl acetate
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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-tetraen-1-yl acetate
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Synonyms
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3,4-Didehydroretinol Acetate
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Dehydroretinyl Acetate
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3-Dehydro Retinol Acetate
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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
H Acceptors
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1
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H Donor
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0
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LogD (pH = 5.5)
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4.773297
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LogD (pH = 7.4)
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4.773297
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Log P
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4.773297
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Molar Refractivity
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108.1915 cm3
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Polarizability
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39.897583 Å3
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Polar Surface Area
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26.3 Å2
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Rotatable Bonds
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7
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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
PATENTS
PATENTS
PubChem Patent
Google Patent