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Oleic estolide

CAT: 0926-EGA08690-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-EGA08690-03Size:25 mg
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CAS Number
154086-90-5
Smiles
CCCCCCCCCC (CCCCCCCC (=O) O) OC (=O) CCCCCCCC=CCCCCCCCC
Molecular Formula
C36H68O4
Molecular Weight
564.9 g/mol
Controlled
No

Chemical Information

1-(7-Carboxyheptyl)decyl (9Z)-9-octadecenoate

9-[(9Z)-octadecenoyloxy]octadecanoic acid is a fatty acid ester obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of 9-hydroxyoctadecanoic acid. It is a monocarboxylic acid and a fatty acid ester. It is functionally related to a 9-hydroxyoctadecanoic acid and an oleic acid. It is a conjugate acid of a 9-[(9Z)-octadecenoyloxy]octadecanoate.

CAS Number154086-90-5
PubChem CID13294502
IUPAC Name9-[(Z)-octadec-9-enoyl]oxyoctadecanoic acid
Molecular FormulaC36H68O4
Molecular Weight564.9
XLogP14.4
Topological Polar Surface Area63.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count33
Heavy Atom Count40
Formal Charge0
Complexity571
SMILES
CCCCCCCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C36H68O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-25-29-33-36(39)40-34(30-26-22-19-10-8-6-4-2)31-27-23-21-24-28-32-35(37)38/h14-15,34H,3-13,16-33H2,1-2H3,(H,37,38)/b15-14-
InChIKey
PGKKGBQMNNEIHV-PFONDFGASA-N
Chemical Structure
2D Structure
2D structure of 1-(7-Carboxyheptyl)decyl (9Z)-9-octadecenoate
CAS: 154086-90-5
CID: 13294502
Formula: C36H68O4
MW: 564.9
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight564.9
XLogP314.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count33
Exact Mass564.51176065
Monoisotopic Mass564.51176065
Topological Polar Surface Area63.6 Ų
Heavy Atom Count40
Formal Charge0
Complexity571
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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