5-(2-carboxyethyl)-2,2-dimethyloxane-4-carboxylic acid

• ChemBase ID: 183742
• Molecular Formular: C11H18O5
• Molecular Mass: 230.25762
• Monoisotopic Mass: 230.11542368
• SMILES: C1(C(=O)O)CC(OCC1CCC(=O)O)(C)C
• Canonical SMILES: OC(=O)C1CC(C)(C)OCC1CCC(=O)O
• InChI: InChI=1S/C11H18O5/c1-11(2)5-8(10(14)15)7(6-16-11)3-4-9(12)13/h7-8H,3-6H2,1-2H3,(H,12,13)(H,14,15)
• InChIKey: FJFJDSUKLADSJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-carboxyethyl)-2,2-dimethyloxane-4-carboxylic acid
• IUPAC Traditional name: 5-(2-carboxyethyl)-2,2-dimethyloxane-4-carboxylic acid

Database IDs

• PubChem SID: 164239652
• PubChem CID: 3299917

CALCULATED PROPERTIES

• Acid pKa: 4.034272
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4590917
• LogD (pH = 7.4): -4.941232
• Log P: 0.82868016
• Molar Refractivity: 55.7904 cm^3
• Polarizability: 22.102676 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds