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1-(octadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propan-2-yl octadeca-9,12-dienoate
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ChemBase ID:
155459
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Molecular Formular:
C57H100O6
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Molecular Mass:
881.4003
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Monoisotopic Mass:
880.75199092
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SMILES and InChIs
SMILES:
CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/C/C=C/CCCCC)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC
Canonical SMILES:
CCCCCCCC/C=C/CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C/C/C=C/CCCCC)COC(=O)CCCCCCC/C=C/C/C=C/CCCCC
InChI:
InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,18-19,21,25-30,54H,4-15,17,20,22-24,31-53H2,1-3H3
InChIKey:
VVEBTVMJPTZDHO-UHFFFAOYSA-N
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Cite this record
CBID:155459 http://www.chembase.cn/molecule-155459.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(octadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propan-2-yl octadeca-9,12-dienoate
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IUPAC Traditional name
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1-(octadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propan-2-yl octadeca-9,12-dienoate
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Synonyms
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OLL
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1,2-Di(cis-9,12-octadecadienoyl)-3-(cis-9-octadecenoyl)-rac-glycerol
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1,2-Dilinoleoyl-3-oleoyl-rac-glycerol
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1,2-二(顺式-9,12-十八二烯酰基)-3-(顺式-9-油酰基)-rac-甘油
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1,2-二亚油酰基-3-油酰基-rac-甘油
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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
H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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19.781952
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LogD (pH = 7.4)
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19.781952
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Log P
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19.781952
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Molar Refractivity
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274.4793 cm3
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Polarizability
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106.86922 Å3
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Polar Surface Area
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78.9 Å2
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Rotatable Bonds
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51
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Lipinski's Rule of Five
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false
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PATENTS
PATENTS
PubChem Patent
Google Patent