6-hydroxy-6-methylheptan-3-one

• ChemBase ID: 3365
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: CCC(=O)CCC(C)(C)O
• Canonical SMILES: CCC(=O)CCC(O)(C)C
• InChI: InChI=1S/C8H16O2/c1-4-7(9)5-6-8(2,3)10/h10H,4-6H2,1-3H3
• InChIKey: FGPMBONEKHYAHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-6-methylheptan-3-one
• IUPAC Traditional name: 6-hydroxy-6-methylheptan-3-one
• Synonyms: 6-Hydroxy-6-Methyl-Heptan-3-One

Database IDs

• PubChem SID: 46507771; 160966806
• PubChem CID: 129891

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.378635
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2123933
• LogD (pH = 7.4): 1.2123933
• Log P: 1.2123933
• Molar Refractivity: 41.0353 cm^3
• Polarizability: 16.156828 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.91
• LOG S: -1.03
• Solubility (Water): 1.35e+01 g/l

DETAILS

DrugBank - DB03711

Drug information: experimental