1-(2-ethyl-2-methyloxan-4-yl)pentan-1-one

• ChemBase ID: 183026
• Molecular Formular: C13H24O2
• Molecular Mass: 212.32846
• Monoisotopic Mass: 212.17763001
• SMILES: C1(OCCC(C(=O)CCCC)C1)(CC)C
• Canonical SMILES: CCCCC(=O)C1CCOC(C1)(C)CC
• InChI: InChI=1S/C13H24O2/c1-4-6-7-12(14)11-8-9-15-13(3,5-2)10-11/h11H,4-10H2,1-3H3
• InChIKey: LTSVEJHWYHDQFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethyl-2-methyloxan-4-yl)pentan-1-one
• IUPAC Traditional name: 1-(2-ethyl-2-methyloxan-4-yl)pentan-1-one

Database IDs

• PubChem SID: 164238936
• PubChem CID: 3115877

CALCULATED PROPERTIES

• Acid pKa: 18.400852
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.336633
• LogD (pH = 7.4): 3.336633
• Log P: 3.336633
• Molar Refractivity: 62.3554 cm^3
• Polarizability: 24.708204 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds