CAS 77145-66-5 | Docosanoic acid, 2,3-bis[[(9Z)-1-oxo-9-octadecenyl]oxy]propyl ester | CAS Number 77145-66-5

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77145-66-5 | Docosanoic acid, 2,3-bis[[(9Z)-1-oxo-9-octadecenyl]oxy]propyl ester

CAS No: 77145-66-5 Catalog No: AG005DUU MDL No:

Product Description

Catalog Number:

AG005DUU

Chemical Name:

Docosanoic acid, 2,3-bis[[(9Z)-1-oxo-9-octadecenyl]oxy]propyl ester

CAS Number:

77145-66-5

Molecular Formula:

C61H114O6

Molecular Weight:

943.5543

IUPAC Name:

2,3-di(octadec-9-enoyloxy)propyl docosanoate

InChI:

InChI=1S/C61H114O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h26-27,32-33,58H,4-25,28-31,34-57H2,1-3H3

InChI Key:

MAWRDGRSFXIWKV-UHFFFAOYSA-N

SMILES:

CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC

Properties

Complexity:

1080

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

942.862g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

943.577g/mol

Monoisotopic Mass:

942.862g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

78.9A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

25.5

Literature

Title	Journal
Structured triacylglycerol containing behenic and oleic acids suppresses triacylglycerol absorption and prevents obesity in rats.	Lipids in health and disease 20100101