propan-2-yl 2-ethyl-6-(oxan-2-yloxy)hexanoate

• ChemBase ID: 168757
• Molecular Formular: C16H30O4
• Molecular Mass: 286.407
• Monoisotopic Mass: 286.21440944
• SMILES: O(C(=O)C(CCCCOC1CCCCO1)CC)C(C)C
• Canonical SMILES: CCC(C(=O)OC(C)C)CCCCOC1CCCCO1
• InChI: InChI=1S/C16H30O4/c1-4-14(16(17)20-13(2)3)9-5-7-11-18-15-10-6-8-12-19-15/h13-15H,4-12H2,1-3H3
• InChIKey: RICKYRZOKCFSNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-ethyl-6-(oxan-2-yloxy)hexanoate
• IUPAC Traditional name: isopropyl 2-ethyl-6-(oxan-2-yloxy)hexanoate
• Synonyms: 2-Ethyl-6-tetrahydropyranoxy-1-hexanoic Acid Methylethyl Ester; 2-Ethyl-6-tetrahydropyranoxy-1-hexanoic Acid Isopropyl Ester

Database IDs

• PubChem SID: 162262889
• PubChem CID: 71316667

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8247433
• LogD (pH = 7.4): 3.8247433
• Log P: 3.8247433
• Molar Refractivity: 78.899 cm^3
• Polarizability: 31.625275 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil