2-(2,2,3-trimethylcyclopentyl)ethyl 2-hydroxybenzoate

• ChemBase ID: 185501
• Molecular Formular: C17H24O3
• Molecular Mass: 276.37066
• Monoisotopic Mass: 276.17254463
• SMILES: c1(C(=O)OCCC2C(C(CC2)C)(C)C)c(O)cccc1
• Canonical SMILES: CC1CCC(C1(C)C)CCOC(=O)c1ccccc1O
• InChI: InChI=1S/C17H24O3/c1-12-8-9-13(17(12,2)3)10-11-20-16(19)14-6-4-5-7-15(14)18/h4-7,12-13,18H,8-11H2,1-3H3
• InChIKey: CQHBKNOHIHYVCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2,3-trimethylcyclopentyl)ethyl 2-hydroxybenzoate
• IUPAC Traditional name: 2-(2,2,3-trimethylcyclopentyl)ethyl 2-hydroxybenzoate

Database IDs

• PubChem SID: 164241411
• PubChem CID: 2832761

CALCULATED PROPERTIES

• Acid pKa: 9.719639
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2335463
• LogD (pH = 7.4): 5.231513
• Log P: 5.2335725
• Molar Refractivity: 79.4585 cm^3
• Polarizability: 31.19717 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds