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(±) 12,13-DiHOME

CAT: 0024-sc-204985Size: 25 µgDry Ice: NoHazardous: No
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CAT#:0024-sc-204985Size:25 µg
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CAS Number
263399-35-5

Chemical Information

12,13-DiHOME

12,13-DiHOME is a DiHOME obtained by formal dihydroxylation of the 12,13-double bond of octadeca-9,12-dienoic acid (the 9Z-geoisomer). It is a conjugate acid of a 12,13-DiHOME(1-).

CAS Number263399-35-5
PubChem CID10236635
IUPAC Name(Z)-12,13-dihydroxyoctadec-9-enoic acid
Molecular FormulaC18H34O4
Molecular Weight314.5
XLogP4.6
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count15
Heavy Atom Count22
Formal Charge0
Complexity289
SMILES
CCCCCC(C(C/C=C\CCCCCCCC(=O)O)O)O
InChI
InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8-
InChIKey
CQSLTKIXAJTQGA-FLIBITNWSA-N
Chemical Structure
2D Structure
2D structure of 12,13-DiHOME
CAS: 263399-35-5
CID: 10236635
Formula: C18H34O4
MW: 314.5
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight314.5
XLogP34.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count15
Exact Mass314.24570956
Monoisotopic Mass314.24570956
Topological Polar Surface Area77.8 Ų
Heavy Atom Count22
Formal Charge0
Complexity289
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes