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503-07-1 molecular structure
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11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid

ChemBase ID: 130137
Molecular Formular: C18H32O3
Molecular Mass: 296.44488
Monoisotopic Mass: 296.23514488
SMILES and InChIs

SMILES:
O=C(O)CCCCCCC/C=C/C[C@@H]1O[C@@H]1CCCCC
Canonical SMILES:
CCCCC[C@H]1O[C@H]1C/C=C/CCCCCCCC(=O)O
InChI:
InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/t16-,17+/m1/s1
InChIKey:
CCPPLLJZDQAOHD-SJORKVTESA-N

Cite this record

CBID:130137 http://www.chembase.cn/molecule-130137.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid
IUPAC Traditional name
11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid
Synonyms
Linoleic acid 12:13-oxide
Vernolic acid
CAS Number
503-07-1
PubChem SID
162224421
PubChem CID
5281128
12444772
Chemspider ID
4444572
Wikipedia Title
Vernolic_acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.9881673  H Acceptors
H Donor LogD (pH = 5.5) 4.8559465 
LogD (pH = 7.4) 3.10229  Log P 5.48388 
Molar Refractivity 86.9231 cm3 Polarizability 34.11245 Å3
Polar Surface Area 49.83 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Solubility
Insoluble in water expand Show data source
organic solvents expand Show data source
Apperance
Colorless oil expand Show data source
Melting Point
23-25 °C expand Show data source
Main Hazard
flammable expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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