4-(2,4-dimethoxyphenyl)hexan-3-one

• ChemBase ID: 110293
• Molecular Formular: C14H20O3
• Molecular Mass: 236.3068
• Monoisotopic Mass: 236.1412445
• SMILES: CCC(C(=O)CC)c1ccc(OC)cc1OC
• Canonical SMILES: CCC(c1ccc(cc1OC)OC)C(=O)CC
• InChI: InChI=1S/C14H20O3/c1-5-11(13(15)6-2)12-8-7-10(16-3)9-14(12)17-4/h7-9,11H,5-6H2,1-4H3
• InChIKey: MFEDPAWDBIPBCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dimethoxyphenyl)hexan-3-one
• IUPAC Traditional name: 4-(2,4-dimethoxyphenyl)hexan-3-one
• Synonyms: 3-(2',4'-DIMETHOXYPHENYL)-4-HEXANONE

Database IDs

• CAS Number: 6628-89-3
• PubChem SID: 162095937
• PubChem CID: 246539

CALCULATED PROPERTIES

• Acid pKa: 16.080599
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3133678
• LogD (pH = 7.4): 3.3133678
• Log P: 3.3133678
• Molar Refractivity: 67.6455 cm^3
• Polarizability: 26.479628 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05214459

MP Biomedicals Rare Chemical collection