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875712-96-2 | Octanoic acid, 3-hydroxy-4-methyl-
CAS No: 875712-96-2 Catalog No: AG004R18 MDL No:
Product Description
Catalog Number:
AG004R18
Chemical Name:
Octanoic acid, 3-hydroxy-4-methyl-
CAS Number:
875712-96-2
Molecular Formula:
C9H18O3
Molecular Weight:
174.2374
IUPAC Name:
3-hydroxy-4-methyloctanoic acid
InChI:
InChI=1S/C9H18O3/c1-3-4-5-7(2)8(10)6-9(11)12/h7-8,10H,3-6H2,1-2H3,(H,11,12)
InChI Key:
GUXUIBFKSWOPEY-UHFFFAOYSA-N
SMILES:
CCCCC(C(CC(=O)O)O)C
Properties
Complexity:
134
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
174.126g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
174.24g/mol
Monoisotopic Mass:
174.126g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
Literature
| Title | Journal |
|---|---|
| Absolute stereochemistry of fungal beauveriolide III and ACAT inhibitory activity of four stereoisomers. | The Journal of organic chemistry 20060929 |
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