9-(propan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-one

• ChemBase ID: 238972
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: c12c(C(=O)CCCO2)cccc1C(C)C
• Canonical SMILES: CC(c1cccc2c1OCCCC2=O)C
• InChI: InChI=1S/C13H16O2/c1-9(2)10-5-3-6-11-12(14)7-4-8-15-13(10)11/h3,5-6,9H,4,7-8H2,1-2H3
• InChIKey: SCUHRNUKLNWYTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(propan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-one
• IUPAC Traditional name: 9-isopropyl-3,4-dihydro-2H-1-benzoxepin-5-one
• Synonyms: 9-(propan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-one

Database IDs

• MDL Number: MFCD11207557
• PubChem SID: 164294882
• PubChem CID: 43154996

CALCULATED PROPERTIES

• Acid pKa: 15.065005
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8452342
• LogD (pH = 7.4): 2.8452342
• Log P: 2.8452342
• Molar Refractivity: 60.0101 cm^3
• Polarizability: 23.14103 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.303

Product Information

• Purity: 95%