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(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (9Z,12Z)-octadeca-9,12-dienoate
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ChemBase ID:
172321
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Molecular Formular:
C24H42O4
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Molecular Mass:
394.58788
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Monoisotopic Mass:
394.30830982
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SMILES and InChIs
SMILES:
C1(OCC(O1)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(C)C
Canonical SMILES:
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC1COC(O1)(C)C
InChI:
InChI=1S/C24H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)26-20-22-21-27-24(2,3)28-22/h8-9,11-12,22H,4-7,10,13-21H2,1-3H3/b9-8-,12-11-
InChIKey:
OGLQRMONVRWDKV-MURFETPASA-N
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Cite this record
CBID:172321 http://www.chembase.cn/molecule-172321.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (9Z,12Z)-octadeca-9,12-dienoate
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IUPAC Traditional name
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(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (9Z,12Z)-octadeca-9,12-dienoate
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Synonyms
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9,12-Octadecadienoic Acid (9Z,12Z)-(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl Ester
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1-Linoleoyl-2,3-isopropylidene-rac-glycerol
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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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3
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H Donor
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0
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LogD (pH = 5.5)
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6.9497585
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LogD (pH = 7.4)
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6.9497585
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Log P
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6.9497585
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Molar Refractivity
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117.7497 cm3
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Polarizability
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45.87156 Å3
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Polar Surface Area
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44.76 Å2
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Rotatable Bonds
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17
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Physical Property
Safety Information
Product Information
Bioassay(PubChem)
Apperance
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Pale Yellow Solid
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent