6,10-dimethylundecan-2-one

• ChemBase ID: 181876
• Molecular Formular: C13H26O
• Molecular Mass: 198.34494
• Monoisotopic Mass: 198.19836545
• SMILES: O=C(CCCC(CCCC(C)C)C)C
• Canonical SMILES: CC(CCCC(=O)C)CCCC(C)C
• InChI: InChI=1S/C13H26O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h11-12H,5-10H2,1-4H3
• InChIKey: RBGLEUBCAJNCTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,10-dimethylundecan-2-one
• IUPAC Traditional name: 6,10-dimethylundecan-2-one

Database IDs

• PubChem SID: 164237786
• PubChem CID: 95495

CALCULATED PROPERTIES

• Acid pKa: 19.643326
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4928346
• LogD (pH = 7.4): 4.4928346
• Log P: 4.4928346
• Molar Refractivity: 62.1259 cm^3
• Polarizability: 24.77089 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds