[6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]methyl acetate

• ChemBase ID: 185044
• Molecular Formular: C16H26O2
• Molecular Mass: 250.37644
• Monoisotopic Mass: 250.19328007
• SMILES: C1(=CCC(C(C1)C)COC(=O)C)CCC=C(C)C
• Canonical SMILES: CC(=O)OCC1CC=C(CC1C)CCC=C(C)C
• InChI: InChI=1S/C16H26O2/c1-12(2)6-5-7-15-8-9-16(13(3)10-15)11-18-14(4)17/h6,8,13,16H,5,7,9-11H2,1-4H3
• InChIKey: RSFCCMQCPZRTHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]methyl acetate
• IUPAC Traditional name: [6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]methyl acetate

Database IDs

• PubChem SID: 164240954
• PubChem CID: 3696439

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8650045
• LogD (pH = 7.4): 3.8650045
• Log P: 3.8650045
• Molar Refractivity: 76.9076 cm^3
• Polarizability: 29.762838 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds