3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propanoic acid

• ChemBase ID: 186437
• Molecular Formular: C18H26O3
• Molecular Mass: 290.39724
• Monoisotopic Mass: 290.18819469
• SMILES: C(C1CC(OCC1)(CC)C)(CC(=O)O)c1ccc(cc1)C
• Canonical SMILES: CCC1(C)OCCC(C1)C(c1ccc(cc1)C)CC(=O)O
• InChI: InChI=1S/C18H26O3/c1-4-18(3)12-15(9-10-21-18)16(11-17(19)20)14-7-5-13(2)6-8-14/h5-8,15-16H,4,9-12H2,1-3H3,(H,19,20)
• InChIKey: CCIIGJMLEDCZPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propanoic acid
• IUPAC Traditional name: 3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propanoic acid

Database IDs

• PubChem SID: 164242347
• PubChem CID: 2880282

CALCULATED PROPERTIES

• Acid pKa: 4.8623476
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2576323
• LogD (pH = 7.4): 1.4879823
• Log P: 3.9847488
• Molar Refractivity: 83.8363 cm^3
• Polarizability: 32.820297 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds