(2S)-2-hydroxyoctanoic acid

• ChemBase ID: 5538
• Molecular Formular: C8H16O3
• Molecular Mass: 160.21084
• Monoisotopic Mass: 160.10994437
• SMILES: CCCCCC[C@H](O)C(=O)O
• Canonical SMILES: CCCCCC[C@@H](C(=O)O)O
• InChI: InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m0/s1
• InChIKey: JKRDADVRIYVCCY-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-hydroxyoctanoic acid
• IUPAC Traditional name: (2S)-2-hydroxyoctanoic acid
• Synonyms: (2S)-2-HYDROXYOCTANOIC ACID

Database IDs

• PubChem SID: 99444378; 160968966
• PubChem CID: 6995013

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.422499
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7181065
• LogD (pH = 7.4): -1.0415888
• Log P: 1.8289676
• Molar Refractivity: 41.7678 cm^3
• Polarizability: 16.627449 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.8
• LOG S: -1.16
• Solubility (Water): 1.12e+01 g/l

DETAILS

DrugBank - DB07907

Drug information: experimental