2,3-Dihydroxy-Valerianic Acid

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group.

Hydroxy fatty acids

Organic compounds

Lipids and lipid-like molecules

Fatty Acyls

Fatty acids and conjugates

Calculated Property

kind Value Source
logP -0.44 ALOGPS
logS 0.52 ALOGPS
Water Solubility 4.86e+02 g/l ALOGPS
logP -0.3 ChemAxon
IUPAC Name (2S,3S)-2,3-dihydroxy-3-methylpentanoic acid ChemAxon
Traditional IUPAC Name 2,3-dihydroxy-valerianic acid ChemAxon
Molecular Weight 148.1571 ChemAxon
Monoisotopic Weight 148.073558872 ChemAxon
SMILES CC[C@](C)(O)[C@H](O)C(O)=O ChemAxon
Molecular Formula C6H12O4 ChemAxon
InChI InChI=1S/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)/t4-,6+/m1/s1 ChemAxon
InChIKey InChIKey=PDGXJDXVGMHUIR-XINAWCOVSA-N ChemAxon
Polar Surface Area (PSA) 77.76 ChemAxon
Refractivity 33.96 ChemAxon
Polarizability 14.43 ChemAxon
Rotatable Bond Count 3 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 3.93 ChemAxon
pKa (strongest basic) -3.3 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 0 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon