non-8-ene-2,4-dione

• ChemBase ID: 88424
• Molecular Formular: C9H14O2
• Molecular Mass: 154.20626
• Monoisotopic Mass: 154.09937969
• SMILES: O=C(C)CC(=O)CCCC=C
• Canonical SMILES: C=CCCCC(=O)CC(=O)C
• InChI: InChI=1S/C9H14O2/c1-3-4-5-6-9(11)7-8(2)10/h3H,1,4-7H2,2H3
• InChIKey: VLUPHLVECZVUPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: non-8-ene-2,4-dione
• IUPAC Traditional name: non-8-ene-2,4-dione
• Synonyms: Non-8-ene-2,4-dione

Database IDs

• CAS Number: 91273-98-2
• PubChem SID: 162075382
• PubChem CID: 11309626

CALCULATED PROPERTIES

• Acid pKa: 5.2569485
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6195437
• LogD (pH = 7.4): -0.049960285
• Log P: 2.0583875
• Molar Refractivity: 44.564 cm^3
• Polarizability: 17.208576 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant