3-methylnonan-2-one

• ChemBase ID: 110720
• Molecular Formular: C10H20O
• Molecular Mass: 156.2652
• Monoisotopic Mass: 156.15141526
• SMILES: CCCCCCC(C)C(=O)C
• Canonical SMILES: CCCCCCC(C(=O)C)C
• InChI: InChI=1S/C10H20O/c1-4-5-6-7-8-9(2)10(3)11/h9H,4-8H2,1-3H3
• InChIKey: BMLJPODSPMQJKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylnonan-2-one
• IUPAC Traditional name: 3-methylnonan-2-one
• Synonyms: 3-METHYL-2-NONANONE

Database IDs

• PubChem SID: 162105772
• PubChem CID: 12634597

CALCULATED PROPERTIES

• Acid pKa: 19.513744
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5726452
• LogD (pH = 7.4): 3.5726452
• Log P: 3.5726452
• Molar Refractivity: 48.4012 cm^3
• Polarizability: 19.23295 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05216049

MP Biomedicals Rare Chemical collection