(3R)-3-hydroxydodecanoic acid

• ChemBase ID: 5560
• Molecular Formular: C12H24O3
• Molecular Mass: 216.31716
• Monoisotopic Mass: 216.17254463
• SMILES: C(CCCCCCC[C@@H](O)CC(=O)O)C
• Canonical SMILES: CCCCCCCCC[C@H](CC(=O)O)O
• InChI: InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m1/s1
• InChIKey: MUCMKTPAZLSKTL-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-hydroxydodecanoic acid
• IUPAC Traditional name: (R)-3-hydroxydodecanoic acid
• Synonyms: (3R)-3-HYDROXYDODECANOIC ACID

Database IDs

• PubChem SID: 160968988; 99444401
• PubChem CID: 5312804

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.67185
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3600633
• LogD (pH = 7.4): 0.5822478
• Log P: 3.247497
• Molar Refractivity: 60.1951 cm^3
• Polarizability: 23.966352 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.63
• LOG S: -2.8
• Solubility (Water): 3.45e-01 g/l

DETAILS

DrugBank - DB07930

Drug information: experimental