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3569-10-6 molecular structure
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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

ChemBase ID: 130111
Molecular Formular: C15H22O2
Molecular Mass: 234.33398
Monoisotopic Mass: 234.16197994
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

Cite this record

CBID:130111 http://www.chembase.cn/molecule-130111.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acid
IUPAC Traditional name
valerenic acid
Synonyms
Valerenic acid
CAS Number
3569-10-6
PubChem SID
162224396
PubChem CID
6042891
CHEBI ID
9921
Chemspider ID
4788689
Wikipedia Title
Valerenic_acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.055678  H Acceptors
H Donor LogD (pH = 5.5) 3.0190434 
LogD (pH = 7.4) 1.2775675  Log P 3.5963824 
Molar Refractivity 70.049 cm3 Polarizability 26.92679 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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