2-(2-oxo-5-pentyloxolan-3-yl)acetic acid

• ChemBase ID: 180833
• Molecular Formular: C11H18O4
• Molecular Mass: 214.25822
• Monoisotopic Mass: 214.12050906
• SMILES: C1(=O)OC(CC1CC(=O)O)CCCCC
• Canonical SMILES: CCCCCC1OC(=O)C(C1)CC(=O)O
• InChI: InChI=1S/C11H18O4/c1-2-3-4-5-9-6-8(7-10(12)13)11(14)15-9/h8-9H,2-7H2,1H3,(H,12,13)
• InChIKey: PTYWKTSUOWGNCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxo-5-pentyloxolan-3-yl)acetic acid
• IUPAC Traditional name: (2-oxo-5-pentyloxolan-3-yl)acetic acid

Database IDs

• PubChem SID: 164236743
• PubChem CID: 3242755

CALCULATED PROPERTIES

• Acid pKa: 4.2769804
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.84354806
• LogD (pH = 7.4): -0.88996446
• Log P: 2.0896678
• Molar Refractivity: 53.8948 cm^3
• Polarizability: 21.596575 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds