1-(3,5-dimethoxyphenyl)heptan-1-one

• ChemBase ID: 293930
• Molecular Formular: C15H22O3
• Molecular Mass: 250.33338
• Monoisotopic Mass: 250.15689456
• SMILES: CCCCCCC(=O)c1cc(OC)cc(OC)c1
• Canonical SMILES: CCCCCCC(=O)c1cc(OC)cc(c1)OC
• InChI: InChI=1S/C15H22O3/c1-4-5-6-7-8-15(16)12-9-13(17-2)11-14(10-12)18-3/h9-11H,4-8H2,1-3H3
• InChIKey: FMEATOMLFIVSDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethoxyphenyl)heptan-1-one
• IUPAC Traditional name: 1-(3,5-dimethoxyphenyl)heptan-1-one
• Synonyms: 1-(3,5-Dimethoxyphenyl)heptan-1-one

Database IDs

• CAS Number: 39192-51-3
• PubChem SID: 180679461
• PubChem CID: 3522587

CALCULATED PROPERTIES

• Acid pKa: 16.862839
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6943612
• LogD (pH = 7.4): 3.6943612
• Log P: 3.6943612
• Molar Refractivity: 72.4181 cm^3
• Polarizability: 28.303896 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%