1-(1-hydroxycyclohexyl)-3-(4-methoxyphenyl)propan-1-one

• ChemBase ID: 310744
• Molecular Formular: C16H22O3
• Molecular Mass: 262.34408
• Monoisotopic Mass: 262.15689456
• SMILES: C1(C(=O)CCc2ccc(cc2)OC)(O)CCCCC1
• Canonical SMILES: COc1ccc(cc1)CCC(=O)C1(O)CCCCC1
• InChI: InChI=1S/C16H22O3/c1-19-14-8-5-13(6-9-14)7-10-15(17)16(18)11-3-2-4-12-16/h5-6,8-9,18H,2-4,7,10-12H2,1H3
• InChIKey: WKBCGFKBGIWXAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-hydroxycyclohexyl)-3-(4-methoxyphenyl)propan-1-one
• IUPAC Traditional name: 1-(1-hydroxycyclohexyl)-3-(4-methoxyphenyl)propan-1-one
• Synonyms: 1-(1-hydroxycyclohexyl)-3-(4-methoxyphenyl)propan-1-one

Database IDs

• CAS Number: 312318-69-7
• MDL Number: MFCD00764053

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4376867
• LogD (pH = 7.4): 3.4376857
• Log P: 3.4376867
• Molar Refractivity: 74.7371 cm^3
• Polarizability: 29.379503 Å^3
• Polar Surface Area: 46.53 Å^2