2-(5-methylhexyl)-3-octyloxirane

• ChemBase ID: 180732
• Molecular Formular: C17H34O
• Molecular Mass: 254.45126
• Monoisotopic Mass: 254.26096571
• SMILES: O1C(C1CCCCCCCC)CCCCC(C)C
• Canonical SMILES: CCCCCCCCC1OC1CCCCC(C)C
• InChI: InChI=1S/C17H34O/c1-4-5-6-7-8-9-13-16-17(18-16)14-11-10-12-15(2)3/h15-17H,4-14H2,1-3H3
• InChIKey: QVIBKECDBFIZNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methylhexyl)-3-octyloxirane
• IUPAC Traditional name: 2-(5-methylhexyl)-3-octyloxirane

Database IDs

• PubChem SID: 164236642
• PubChem CID: 549785

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.5639253
• LogD (pH = 7.4): 6.5639253
• Log P: 6.5639253
• Molar Refractivity: 79.4877 cm^3
• Polarizability: 32.043148 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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