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1,3-Diolein

CAT: 0926-FD161412-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-FD161412-02Size:100 mg
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CAS Number
2465-32-9
MDL Number
MFCD00042913
Smiles
CCCCCCCC/C=C\CCCCCCCC (=O) OCC (O) COC (=O) CCCCCCC/C=C\CCCCCCCC
Molecular Formula
C39H72O5
Molecular Weight
620.99 g/mol
Controlled
No

Chemical Information

1,3-Diolein

1,3-dioleoylglycerol is a 1,3-diglyceride with both acyl groups specified as oleoyl. It is a diacylglycerol (18:1/0:0/18:1), a 1,3-diglyceride and a dioleoylglycerol. It is functionally related to an oleic acid.

CAS Number2465-32-9
PubChem CID5497165
IUPAC Name[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
Molecular FormulaC39H72O5
Molecular Weight621.0
XLogP14.3
Topological Polar Surface Area72.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count36
Heavy Atom Count44
Formal Charge0
Complexity615
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18-
InChIKey
DRAWQKGUORNASA-CLFAGFIQSA-N
Chemical Structure
2D Structure
2D structure of 1,3-Diolein
CAS: 2465-32-9
CID: 5497165
Formula: C39H72O5
MW: 621.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight621.0
XLogP314.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count36
Exact Mass620.53797539
Monoisotopic Mass620.53797539
Topological Polar Surface Area72.8 Ų
Heavy Atom Count44
Formal Charge0
Complexity615
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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MBS392927-011,3-Diolein
HY-151994S1,3-Diolein-d66
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MBS392926-011,2-Diolein
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