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(1,2,3,7,8,9,10-13C7)octadec-9-enoic acid
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ChemBase ID:
135939
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Molecular Formular:
C18H34O2
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Molecular Mass:
289.40994387
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Monoisotopic Mass:
289.27936419
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SMILES and InChIs
SMILES:
CCCCCCCC/[13CH]=[13CH]/[13CH2][13CH2]CCC[13CH2][13CH2][13C](=O)O
Canonical SMILES:
CCCCCCCC/[13CH]=[13CH]/[13CH2][13CH2]CCC[13CH2][13CH2][13C](=O)O
InChI:
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/i9+1,10+1,11+1,12+1,16+1,17+1,18+1
InChIKey:
ZQPPMHVWECSIRJ-DDUQLLMQSA-N
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Cite this record
CBID:135939 http://www.chembase.cn/molecule-135939.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1,2,3,7,8,9,10-13C7)octadec-9-enoic acid
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IUPAC Traditional name
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(1,2,3,7,8,9,10-13C7)octadec-9-enoic acid
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Synonyms
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Oleic acid-1,2,3,7,8,9,10-13C7
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油酸-1,2,3,7,8,9,10-13C7
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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
Acid pKa
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4.9881673
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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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6.155865
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LogD (pH = 7.4)
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4.4022083
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Log P
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6.783798
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Molar Refractivity
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87.4022 cm3
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Polarizability
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34.16541 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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15
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
646458
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Packaging This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service. |
PATENTS
PATENTS
PubChem Patent
Google Patent