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(5E,8E)-10-{3-[(2E)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid
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ChemBase ID:
132697
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Molecular Formular:
C20H32O3
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Molecular Mass:
320.46628
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Monoisotopic Mass:
320.23514488
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SMILES and InChIs
SMILES:
CCCCC/C=C/CC1C(O1)C/C=C/C/C=C/CCCC(=O)O
Canonical SMILES:
CCCCC/C=C/CC1OC1C/C=C/C/C=C/CCCC(=O)O
InChI:
InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6+,12-9+,13-10+
InChIKey:
DXOYQVHGIODESM-ATELOPIESA-N
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Cite this record
CBID:132697 http://www.chembase.cn/molecule-132697.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(5E,8E)-10-{3-[(2E)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid
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IUPAC Traditional name
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11,12-epoxyeicosatrienoic acid
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Synonyms
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11,12-EET
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11,12-Epoxy-(5Z,8Z,14Z)-eicosatrienoic acid
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CAS Number
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MDL 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
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Polar Surface Area
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49.83 Å2
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Rotatable Bonds
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14
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Lipinski's Rule of Five
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false
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Acid pKa
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4.819772
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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4.8871984
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LogD (pH = 7.4)
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3.114066
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Log P
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5.6491737
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Molar Refractivity
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98.3583 cm3
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Polarizability
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37.31892 Å3
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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent