2,2,8,8-tetramethylnona-3,6-diyn-5-one

• ChemBase ID: 113230
• Molecular Formular: C13H18O
• Molecular Mass: 190.28142
• Monoisotopic Mass: 190.1357652
• SMILES: C(#CC(=O)C#CC(C)(C)C)C(C)(C)C
• Canonical SMILES: O=C(C#CC(C)(C)C)C#CC(C)(C)C
• InChI: InChI=1S/C13H18O/c1-12(2,3)9-7-11(14)8-10-13(4,5)6/h1-6H3
• InChIKey: KMTSPKJHYJTHDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,8,8-tetramethylnona-3,6-diyn-5-one
• IUPAC Traditional name: 2,2,8,8-tetramethylnona-3,6-diyn-5-one
• Synonyms: 2,2,8,8-tetramethylnona-3,6-diyn-5-one

Database IDs

• CAS Number: 35845-67-1
• MDL Number: MFCD00181392
• PubChem SID: 162098337
• PubChem CID: 535094

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.653041
• LogD (pH = 7.4): 4.653041
• Log P: 4.653041
• Molar Refractivity: 60.7264 cm^3
• Polarizability: 22.561861 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4

PROPERTIES

Physical Property

• Partition Coefficient: 3.991

Product Information

• Purity: 95+%