Home > Compound List > Compound details
65390-75-2 molecular structure
click picture or here to close

1-(hexadecanoyloxy)-3-[(9E)-octadec-9-enoyloxy]propan-2-yl (9E)-octadec-9-enoate

ChemBase ID: 134051
Molecular Formular: C55H102O6
Molecular Mass: 859.39478
Monoisotopic Mass: 858.76764098
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/CCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC
Canonical SMILES:
CCCCCCCC/C=C/CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C/CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
InChI:
InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h25-28,52H,4-24,29-51H2,1-3H3/b27-25+,28-26+
InChIKey:
JFISYPWOVQNHLS-NBHCHVEOSA-N

Cite this record

CBID:134051 http://www.chembase.cn/molecule-134051.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(hexadecanoyloxy)-3-[(9E)-octadec-9-enoyloxy]propan-2-yl (9E)-octadec-9-enoate
IUPAC Traditional name
1-(hexadecanoyloxy)-3-[(9E)-octadec-9-enoyloxy]propan-2-yl (9E)-octadec-9-enoate
Synonyms
1,2-Di(cis-9-octadecenoyl)-3-hexadecanoyl-rac-glycerol
1,2-Dioleoyl-3-palmitoyl-rac-glycerol
CAS Number
65390-75-2
MDL Number
MFCD00063575
PubChem SID
162228328
24893541
PubChem CID
6005445

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D1782 external link Add to cart Please log in.
Data Source Data ID
PubChem 6005445 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 19.978579  LogD (pH = 7.4) 19.978579 
Log P 19.978579  Molar Refractivity 261.9275 cm3
Polarizability 103.888466 Å3 Polar Surface Area 78.9 Å2
Rotatable Bonds 52  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
≥99% (TLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D1782 external link
包装
Sealed ampule

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle