3-hydroxy-3-propylhexanoic acid

• ChemBase ID: 237307
• Molecular Formular: C9H18O3
• Molecular Mass: 174.23742
• Monoisotopic Mass: 174.12559444
• SMILES: C(C(=O)O)C(O)(CCC)CCC
• Canonical SMILES: CCCC(CC(=O)O)(CCC)O
• InChI: InChI=1S/C9H18O3/c1-3-5-9(12,6-4-2)7-8(10)11/h12H,3-7H2,1-2H3,(H,10,11)
• InChIKey: HEOUUPQKAMHMIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-3-propylhexanoic acid
• IUPAC Traditional name: 3-hydroxy-3-propylhexanoic acid
• Synonyms: 3-hydroxy-3-propylhexanoic acid

Database IDs

• MDL Number: MFCD16749116
• PubChem SID: 164293217
• PubChem CID: 13683028

CALCULATED PROPERTIES

• Acid pKa: 4.8952656
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1271582
• LogD (pH = 7.4): -0.6391364
• Log P: 1.8277528
• Molar Refractivity: 46.3523 cm^3
• Polarizability: 18.459097 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.877

Product Information

• Purity: 95%