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(E) -octadec-11-en-9-ynoic acid

CAT: 1266-JH918357Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
557-58-4
Molecular Formula
C18H30O2
Molecular Weight
278.43

Chemical Information

Ximenynic acid

Ximenynic acid is a long-chain fatty acid.

CAS Number557-58-4
PubChem CID5312688
IUPAC Name(E)-octadec-11-en-9-ynoic acid
Molecular FormulaC18H30O2
Molecular Weight278.4
XLogP6.6
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count12
Heavy Atom Count20
Formal Charge0
Complexity317
SMILES
CCCCCC/C=C/C#CCCCCCCCC(=O)O
InChI
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,11-17H2,1H3,(H,19,20)/b8-7+
InChIKey
VENIIVIRETXKSV-BQYQJAHWSA-N
Chemical Structure
2D Structure
2D structure of Ximenynic acid
CAS: 557-58-4
CID: 5312688
Formula: C18H30O2
MW: 278.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight278.4
XLogP36.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count12
Exact Mass278.224580195
Monoisotopic Mass278.224580195
Topological Polar Surface Area37.3 Ų
Heavy Atom Count20
Formal Charge0
Complexity317
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS392137-0111 (E)-Octadecen-9-ynoic Acid
MBS394058-01(Z)-hexadec-9-en-15-ynoic acid
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OR1007246-01Dodec-11-ynoic acid
BAA64249-01Dec-9-ynoic acid
GTR19271641-01(9Z) -octadec-9-enedioic acid
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