1-(4-methoxyphenyl)-4-methylpent-1-en-3-one

• ChemBase ID: 109759
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: COc1ccc(cc1)/C=C/C(=O)C(C)C
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)C(C)C
• InChI: InChI=1S/C13H16O2/c1-10(2)13(14)9-6-11-4-7-12(15-3)8-5-11/h4-10H,1-3H3
• InChIKey: ZIXVMEYRFPMOAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-4-methylpent-1-en-3-one
• IUPAC Traditional name: 1-(4-methoxyphenyl)-4-methylpent-1-en-3-one
• Synonyms: 1-p-METHOXYPHENYL-1-PENTEN-3-ONE; p-METHOXYSTYRYL IOSPROPYL KETONE

Database IDs

• CAS Number: 103-13-9
• PubChem SID: 162095387
• PubChem CID: 5373780

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5515625
• LogD (pH = 7.4): 3.5515625
• Log P: 3.5515625
• Molar Refractivity: 62.2756 cm^3
• Polarizability: 23.806995 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05212480

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05214156

MP Biomedicals Rare Chemical collection