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(5Z,11Z)-(5,6,11,12-2H4)icosa-5,11-dienoic acid
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ChemBase ID:
167951
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Molecular Formular:
C20H36O2
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Molecular Mass:
308.49864
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Monoisotopic Mass:
308.27153039
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SMILES and InChIs
SMILES:
C(CCC/C=C\CCCC(=O)O)/C=C\CCCCCCCC
Canonical SMILES:
CCCCCCCC/C=C\CCCC/C=C\CCCC(=O)O
InChI:
InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10,15-16H,2-8,11-14,17-19H2,1H3,(H,21,22)/b10-9-,16-15-
InChIKey:
RCYNQXHBZULXMM-GJWNNSPJSA-N
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Cite this record
CBID:167951 http://www.chembase.cn/molecule-167951.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(5Z,11Z)-(5,6,11,12-2H4)icosa-5,11-dienoic acid
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IUPAC Traditional name
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(5Z,11Z)-(5,6,11,12-2H4)icosa-5,11-dienoic acid
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Synonyms
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(5Z,11Z)-5,11-Eicosadienoic Acid-d4
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(5Z,11Z)-Eicosadienoic Acid-d4
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Keteleeronic Acid-d4
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all-cis-5,11-Eicosadienoic Acid-d4
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(Z,Z)-5,11-Eicosadienoic Acid-d4
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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
Acid pKa
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4.885676
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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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6.602733
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LogD (pH = 7.4)
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4.835401
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Log P
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7.311014
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Molar Refractivity
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97.7208 cm3
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Polarizability
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37.61973 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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16
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent