2-[(5S)-5-propyloxolan-2-ylidene]cyclopentane-1,3-dione

• ChemBase ID: 128760
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: O=C1C(=C2O[C@H](CC2)CCC)C(=O)CC1
• Canonical SMILES: CCC[C@H]1CCC(=C2C(=O)CCC2=O)O1
• InChI: InChI=1S/C12H16O3/c1-2-3-8-4-7-11(15-8)12-9(13)5-6-10(12)14/h8H,2-7H2,1H3/t8-/m0/s1
• InChIKey: AFHDYMGMZUYZQT-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5S)-5-propyloxolan-2-ylidene]cyclopentane-1,3-dione
• IUPAC Traditional name: oudenone
• Synonyms: Oudenone

Database IDs

• CAS Number: 31323-50-9
• PubChem SID: 162223065
• PubChem CID: 160199
• Chemspider ID: 140806
• Wikipedia Title: Oudenone

CALCULATED PROPERTIES

• Acid pKa: 15.756035
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8550597
• LogD (pH = 7.4): 1.8550597
• Log P: 1.8550597
• Molar Refractivity: 57.6017 cm^3
• Polarizability: 21.983433 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true