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3-chloro-2-(octadecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate
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ChemBase ID:
172336
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Molecular Formular:
C39H71ClO4
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Molecular Mass:
639.43164
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Monoisotopic Mass:
638.50408843
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SMILES and InChIs
SMILES:
C(C(CCl)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
Canonical SMILES:
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CCl
InChI:
InChI=1S/C39H71ClO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,37H,3-10,12,14-16,18,20-36H2,1-2H3/b13-11-,19-17-
InChIKey:
FSIDKIWIEOGHHZ-OHNCOSGTSA-N
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Cite this record
CBID:172336 http://www.chembase.cn/molecule-172336.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-chloro-2-(octadecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate
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IUPAC Traditional name
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3-chloro-2-(octadecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate
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Synonyms
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9,12-Octadecadienoic Acid 3-Chloro-2-[(1-oxooctadecyl)oxy]propyl Ester
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rac-1-Linoleoyl-2-stearoyl-3-chloropropanediol
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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
H Acceptors
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2
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H Donor
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0
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LogD (pH = 5.5)
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14.412117
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LogD (pH = 7.4)
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14.412117
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Log P
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14.412117
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Molar Refractivity
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191.3871 cm3
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Polarizability
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75.435486 Å3
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Polar Surface Area
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52.6 Å2
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Rotatable Bonds
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36
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent