methyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate

• ChemBase ID: 182893
• Molecular Formular: C13H24O3
• Molecular Mass: 228.32786
• Monoisotopic Mass: 228.17254463
• SMILES: C1(C(C(CC1)O)CCCCC)CC(=O)OC
• Canonical SMILES: CCCCCC1C(O)CCC1CC(=O)OC
• InChI: InChI=1S/C13H24O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-12,14H,3-9H2,1-2H3
• InChIKey: DZWZEZICFCEJOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate
• IUPAC Traditional name: methyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate

Database IDs

• PubChem SID: 164238803
• PubChem CID: 3766168

CALCULATED PROPERTIES

• Acid pKa: 18.907074
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5366123
• LogD (pH = 7.4): 2.5366123
• Log P: 2.5366123
• Molar Refractivity: 63.1342 cm^3
• Polarizability: 25.33173 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds