2-(2-ethylhexyl)cyclohexyl acetate

• ChemBase ID: 182092
• Molecular Formular: C16H30O2
• Molecular Mass: 254.4082
• Monoisotopic Mass: 254.2245802
• SMILES: O(C(=O)C)C1C(CC(CC)CCCC)CCCC1
• Canonical SMILES: CCCCC(CC1CCCCC1OC(=O)C)CC
• InChI: InChI=1S/C16H30O2/c1-4-6-9-14(5-2)12-15-10-7-8-11-16(15)18-13(3)17/h14-16H,4-12H2,1-3H3
• InChIKey: MLJPLDNJQXMBNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethylhexyl)cyclohexyl acetate
• IUPAC Traditional name: 2-(2-ethylhexyl)cyclohexyl acetate

Database IDs

• PubChem SID: 164238002
• PubChem CID: 3094323

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.0412226
• LogD (pH = 7.4): 5.0412226
• Log P: 5.0412226
• Molar Refractivity: 75.0532 cm^3
• Polarizability: 30.238865 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds