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127592-95-4 molecular structure
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(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (9Z,12Z)-octadeca-9,12-dienoate

ChemBase ID: 172321
Molecular Formular: C24H42O4
Molecular Mass: 394.58788
Monoisotopic Mass: 394.30830982
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

Cite this record

CBID:172321 http://www.chembase.cn/molecule-172321.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (9Z,12Z)-octadeca-9,12-dienoate
IUPAC Traditional name
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (9Z,12Z)-octadeca-9,12-dienoate
Synonyms
9,12-Octadecadienoic Acid (9Z,12Z)-(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl Ester
1-Linoleoyl-2,3-isopropylidene-rac-glycerol
CAS Number
127592-95-4
PubChem SID
164228231
PubChem CID
71749805

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC L467900 external link Add to cart
PubChem 71749805 external link
Data Source Data ID Price
TRC
L467900 external link Add to cart Please log in.
Data Source Data ID
PubChem 71749805 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.9497585  LogD (pH = 7.4) 6.9497585 
Log P 6.9497585  Molar Refractivity 117.7497 cm3
Polarizability 45.87156 Å3 Polar Surface Area 44.76 Å2
Rotatable Bonds 17  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Pale Yellow Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • Baba, N., et al.: Biosci., Biotechnol., Biochem., 58, 1547 (1994)
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PATENTS

PATENTS

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INTERNET

INTERNET

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