4-hydroxy-4-(2-hydroxyethyl)cyclohexan-1-one

• ChemBase ID: 304360
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: C1C(=O)CCC(C1)(CCO)O
• Canonical SMILES: OCCC1(O)CCC(=O)CC1
• InChI: InChI=1S/C8H14O3/c9-6-5-8(11)3-1-7(10)2-4-8/h9,11H,1-6H2
• InChIKey: QLSFMYCHPVOSCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-4-(2-hydroxyethyl)cyclohexan-1-one
• IUPAC Traditional name: 4-hydroxy-4-(2-hydroxyethyl)cyclohexan-1-one
• Synonyms: 4-Hydroxy-4-(2-hydroxyethyl)cyclohexanone; Cleroindicin B

Database IDs

• CAS Number: 107389-91-3

CALCULATED PROPERTIES

• Acid pKa: 14.646329
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6048978
• LogD (pH = 7.4): -0.60489786
• Log P: -0.6048978
• Molar Refractivity: 40.9642 cm^3
• Polarizability: 16.087702 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil