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(5E,9E,12E)-octadeca-5,9,12-trienoic acid
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ChemBase ID:
128992
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Molecular Formular:
C18H30O2
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Molecular Mass:
278.4296
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Monoisotopic Mass:
278.2245802
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SMILES and InChIs
SMILES:
CCCCC/C=C/C/C=C/CC/C=C/CCCC(=O)O
Canonical SMILES:
CCCCC/C=C/C/C=C/CC/C=C/CCCC(=O)O
InChI:
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,13-14H,2-5,8,11-12,15-17H2,1H3,(H,19,20)/b7-6+,10-9+,14-13+
InChIKey:
HXQHFNIKBKZGRP-JRVLCRGASA-N
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Cite this record
CBID:128992 http://www.chembase.cn/molecule-128992.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(5E,9E,12E)-octadeca-5,9,12-trienoic acid
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IUPAC Traditional name
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Synonyms
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Columbinic acid
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Pinolenic acid
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CAS Number
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PubChem SID
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PubChem CID
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Wikipedia Title
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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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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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4.9223475
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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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5.380885
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LogD (pH = 7.4)
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3.6177886
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Log P
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6.059955
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Molar Refractivity
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89.6354 cm3
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Polarizability
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33.692265 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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13
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent