ethyl 3-(2,2-dimethyloxan-4-yl)-6-methylheptanoate

• ChemBase ID: 221318
• Molecular Formular: C17H32O3
• Molecular Mass: 284.43418
• Monoisotopic Mass: 284.23514488
• SMILES: C(=O)(CC(C1CC(OCC1)(C)C)CCC(C)C)OCC
• Canonical SMILES: CCOC(=O)CC(C1CCOC(C1)(C)C)CCC(C)C
• InChI: InChI=1S/C17H32O3/c1-6-19-16(18)11-14(8-7-13(2)3)15-9-10-20-17(4,5)12-15/h13-15H,6-12H2,1-5H3
• InChIKey: CNGOEQUGNGJBHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2,2-dimethyloxan-4-yl)-6-methylheptanoate
• IUPAC Traditional name: ethyl 3-(2,2-dimethyloxan-4-yl)-6-methylheptanoate

Database IDs

• PubChem SID: 164277228
• PubChem CID: 42648774

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9384282
• LogD (pH = 7.4): 3.9384282
• Log P: 3.9384282
• Molar Refractivity: 82.0454 cm^3
• Polarizability: 32.766396 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds