4-(2,2,3-trimethylcyclopentyl)butanoic acid

• ChemBase ID: 248583
• Molecular Formular: C12H22O2
• Molecular Mass: 198.30188
• Monoisotopic Mass: 198.16197994
• SMILES: C1(C(CCC1C)CCCC(=O)O)(C)C
• Canonical SMILES: CC1CCC(C1(C)C)CCCC(=O)O
• InChI: InChI=1S/C12H22O2/c1-9-7-8-10(12(9,2)3)5-4-6-11(13)14/h9-10H,4-8H2,1-3H3,(H,13,14)
• InChIKey: LYFXCRCUENNESS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2,3-trimethylcyclopentyl)butanoic acid
• IUPAC Traditional name: 4-(2,2,3-trimethylcyclopentyl)butanoic acid
• Synonyms: 4-(2,2,3-trimethylcyclopentyl)butanoic acid

Database IDs

• MDL Number: MFCD19440947
• PubChem SID: 164304493
• PubChem CID: 25099817

CALCULATED PROPERTIES

• Acid pKa: 5.131162
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8742304
• LogD (pH = 7.4): 1.1494427
• Log P: 3.397412
• Molar Refractivity: 56.5943 cm^3
• Polarizability: 22.611057 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.512

Product Information

• Purity: 95%