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1-chloro-3-(hexadecanoyloxy)(2H5)propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
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ChemBase ID:
176200
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Molecular Formular:
C37H67ClO4
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Molecular Mass:
611.37848
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Monoisotopic Mass:
610.4727883
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SMILES and InChIs
SMILES:
C(C(CCl)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCC
Canonical SMILES:
CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CCl
InChI:
InChI=1S/C37H67ClO4/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,35H,3-10,12,14-16,19-34H2,1-2H3/b13-11-,18-17-
InChIKey:
KBIIPAPVKFNOGB-BCTRXSSUSA-N
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Cite this record
CBID:176200 http://www.chembase.cn/molecule-176200.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-chloro-3-(hexadecanoyloxy)(2H5)propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
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IUPAC Traditional name
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1-chloro-3-(hexadecanoyloxy)(2H5)propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
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Synonyms
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rac-1-Palmitoyl-2-linoleoyl-3-chloropropanediol-d5
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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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13.52298
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LogD (pH = 7.4)
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13.52298
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Log P
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13.52298
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Molar Refractivity
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182.1851 cm3
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Polarizability
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71.742836 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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34
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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