1-(3,4-dimethoxyphenyl)cyclopentane-1-carboxylic acid

• ChemBase ID: 143854
• Molecular Formular: C14H18O4
• Molecular Mass: 250.29032
• Monoisotopic Mass: 250.12050906
• SMILES: COc1ccc(cc1OC)C1(CCCC1)C(=O)O
• Canonical SMILES: COc1cc(ccc1OC)C1(CCCC1)C(=O)O
• InChI: InChI=1S/C14H18O4/c1-17-11-6-5-10(9-12(11)18-2)14(13(15)16)7-3-4-8-14/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,16)
• InChIKey: XKZPEWPCGQOEIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethoxyphenyl)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-(3,4-dimethoxyphenyl)cyclopentane-1-carboxylic acid
• Synonyms: 1-(3,4-Dimethoxyphenyl)cyclopentanecarboxylic acid; 1-(3,4-dimethoxyphenyl)cyclopentanecarboxylic acid

Database IDs

• CAS Number: 43129-41-5
• MDL Number: MFCD00439345
• PubChem SID: 162238071
• PubChem CID: 776910

CALCULATED PROPERTIES

• Acid pKa: 3.9946668
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3054607
• LogD (pH = 7.4): -0.3420575
• Log P: 2.8200636
• Molar Refractivity: 66.7673 cm^3
• Polarizability: 26.209764 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 2.534

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C14H18O4

DETAILS

Sigma Aldrich - CBR00187

Other Notes
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Legal Information
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