{2,4,6-trimethyl-1-[(pentanoyloxy)methyl]cyclohex-3-en-1-yl}methyl pentanoate

• ChemBase ID: 181459
• Molecular Formular: C21H36O4
• Molecular Mass: 352.50814
• Monoisotopic Mass: 352.26135963
• SMILES: C1(C(C=C(CC1C)C)C)(COC(=O)CCCC)COC(=O)CCCC
• Canonical SMILES: CCCCC(=O)OCC1(COC(=O)CCCC)C(C)CC(=CC1C)C
• InChI: InChI=1S/C21H36O4/c1-6-8-10-19(22)24-14-21(15-25-20(23)11-9-7-2)17(4)12-16(3)13-18(21)5/h12,17-18H,6-11,13-15H2,1-5H3
• InChIKey: XDMBDIBUEQTDBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2,4,6-trimethyl-1-[(pentanoyloxy)methyl]cyclohex-3-en-1-yl}methyl pentanoate
• IUPAC Traditional name: {2,4,6-trimethyl-1-[(pentanoyloxy)methyl]cyclohex-3-en-1-yl}methyl pentanoate

Database IDs

• PubChem SID: 164237369
• PubChem CID: 3770992

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.210011
• LogD (pH = 7.4): 5.210011
• Log P: 5.210011
• Molar Refractivity: 100.6357 cm^3
• Polarizability: 39.964714 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds