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13283-91-5 | Octanoic acid, 3-oxo-
CAS No: 13283-91-5 Catalog No: AG00118N MDL No:
Product Description
Catalog Number:
AG00118N
Chemical Name:
Octanoic acid, 3-oxo-
CAS Number:
13283-91-5
Molecular Formula:
C8H14O3
Molecular Weight:
158.1950
IUPAC Name:
3-oxooctanoic acid
InChI:
InChI=1S/C8H14O3/c1-2-3-4-5-7(9)6-8(10)11/h2-6H2,1H3,(H,10,11)
InChI Key:
FWNRRWJFOZIGQZ-UHFFFAOYSA-N
SMILES:
CCCCCC(=O)CC(=O)O
Properties
Complexity:
140
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
158.094g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
158.197g/mol
Monoisotopic Mass:
158.094g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
Literature
| Title | Journal |
|---|---|
| In vitro synthesis of curcuminoids by type III polyketide synthase from Oryza sativa. | The Journal of biological chemistry 20071228 |
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