1-(3-acetylphenoxy)cyclohexane-1-carboxylic acid

• ChemBase ID: 761309
• Molecular Formular: C15H18O4
• Molecular Mass: 262.30102
• Monoisotopic Mass: 262.12050906
• SMILES: C1(C(=O)O)(Oc2cc(C(=O)C)ccc2)CCCCC1
• Canonical SMILES: OC(=O)C1(CCCCC1)Oc1cccc(c1)C(=O)C
• InChI: InChI=1S/C15H18O4/c1-11(16)12-6-5-7-13(10-12)19-15(14(17)18)8-3-2-4-9-15/h5-7,10H,2-4,8-9H2,1H3,(H,17,18)
• InChIKey: QOBZKFJVEQJVSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-acetylphenoxy)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-(3-acetylphenoxy)cyclohexane-1-carboxylic acid
• Synonyms: 1-(3-acetylphenoxy)cyclohexanecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5884335
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9721095
• LogD (pH = 7.4): -0.4684178
• Log P: 2.878623
• Molar Refractivity: 70.0626 cm^3
• Polarizability: 27.428638 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.02
• LOG S: -3.3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 6