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2190-21-8 molecular structure
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1-(octadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propan-2-yl octadeca-9,12-dienoate

ChemBase ID: 155459
Molecular Formular: C57H100O6
Molecular Mass: 881.4003
Monoisotopic Mass: 880.75199092
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

Cite this record

CBID:155459 http://www.chembase.cn/molecule-155459.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(octadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propan-2-yl octadeca-9,12-dienoate
IUPAC Traditional name
1-(octadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propan-2-yl octadeca-9,12-dienoate
Synonyms
OLL
1,2-Di(cis-9,12-octadecadienoyl)-3-(cis-9-octadecenoyl)-rac-glycerol
1,2-Dilinoleoyl-3-oleoyl-rac-glycerol
1,2-二(顺式-9,12-十八二烯酰基)-3-(顺式-9-油酰基)-rac-甘油
1,2-二亚油酰基-3-油酰基-rac-甘油
CAS Number
2190-21-8
MDL Number
MFCD00083310
PubChem SID
24894268
162249597
PubChem CID
6015477

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D9164 external link Add to cart Please log in.
Data Source Data ID
PubChem 6015477 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 19.781952  LogD (pH = 7.4) 19.781952 
Log P 19.781952  Molar Refractivity 274.4793 cm3
Polarizability 106.86922 Å3 Polar Surface Area 78.9 Å2
Rotatable Bonds 51  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥98% expand Show data source
Empirical Formula (Hill Notation)
C57H100O6 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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