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(2E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acid
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ChemBase ID:
130111
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Molecular Formular:
C15H22O2
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Molecular Mass:
234.33398
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Monoisotopic Mass:
234.16197994
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SMILES and InChIs
SMILES:
CC1CCC(C2=C(CCC12)C)/C=C(\C)/C(=O)O
Canonical SMILES:
CC1CCC(C2=C(CCC12)C)/C=C(/C(=O)O)\C
InChI:
InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+
InChIKey:
FEBNTWHYQKGEIQ-DHZHZOJOSA-N
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Cite this record
CBID:130111 http://www.chembase.cn/molecule-130111.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acid
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IUPAC Traditional name
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Synonyms
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CAS Number
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PubChem SID
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PubChem CID
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CHEBI ID
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Chemspider ID
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Wikipedia Title
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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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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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5.055678
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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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3.0190434
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LogD (pH = 7.4)
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1.2775675
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Log P
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3.5963824
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Molar Refractivity
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70.049 cm3
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Polarizability
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26.92679 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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2
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent