methyl 4-ethyloxane-4-carboxylate

• ChemBase ID: 248464
• Molecular Formular: C9H16O3
• Molecular Mass: 172.22154
• Monoisotopic Mass: 172.10994437
• SMILES: C(=O)(C1(CC)CCOCC1)OC
• Canonical SMILES: CCC1(CCOCC1)C(=O)OC
• InChI: InChI=1S/C9H16O3/c1-3-9(8(10)11-2)4-6-12-7-5-9/h3-7H2,1-2H3
• InChIKey: WEJKSGBCYOBGGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-ethyloxane-4-carboxylate
• IUPAC Traditional name: methyl 4-ethyloxane-4-carboxylate
• Synonyms: methyl 4-ethyloxane-4-carboxylate

Database IDs

• PubChem SID: 164304374
• PubChem CID: 71758505

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3441371
• LogD (pH = 7.4): 1.3441371
• Log P: 1.3441371
• Molar Refractivity: 45.2655 cm^3
• Polarizability: 18.057873 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.862

Product Information

• Purity: 95%