2-(3-oxobutyl)cyclohexane-1,3-dione

• ChemBase ID: 120129
• Molecular Formular: C10H14O3
• Molecular Mass: 182.21636
• Monoisotopic Mass: 182.09429431
• SMILES: C1(C(=O)CCCC1=O)CCC(=O)C
• Canonical SMILES: CC(=O)CCC1C(=O)CCCC1=O
• InChI: InChI=1S/C10H14O3/c1-7(11)5-6-8-9(12)3-2-4-10(8)13/h8H,2-6H2,1H3
• InChIKey: UFOZKMHXRBLNJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxobutyl)cyclohexane-1,3-dione
• IUPAC Traditional name: 2-(3-oxobutyl)cyclohexane-1,3-dione
• Synonyms: 2-(3-oxobutyl)cyclohexane-1,3-dione

Database IDs

• PubChem SID: 162214482
• PubChem CID: 11769169

CALCULATED PROPERTIES

• Acid pKa: 9.972577
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2624037
• LogD (pH = 7.4): 1.2612671
• Log P: 1.2624183
• Molar Refractivity: 47.9336 cm^3
• Polarizability: 18.667795 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Tautomers
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

InterBioScreen - BB_NC-2639

Tautomers