3-[5-[4-(4-butylcyclohexyl)-2-ethylphenyl]-2-methyl-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate

C39H54O4 — CID 135139286

About 3-[5-[4-(4-butylcyclohexyl)-2-ethylphenyl]-2-methyl-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate

3-[5-[4-(4-butylcyclohexyl)-2-ethylphenyl]-2-methyl-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 135139286) has the molecular formula C39H54O4 and a molecular weight of 586.86 g/mol. Its IUPAC name is 3-[5-[4-(4-butylcyclohexyl)-2-ethylphenyl]-2-methyl-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[5-[4-(4-butylcyclohexyl)-2-ethylphenyl]-2-methyl-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
• PubChem CID: 135139286
• Molecular Formula: C39H54O4
• Molecular Weight: 586.86 g/mol
• Exact Mass: 586.40
• IUPAC Name: 3-[5-[4-(4-butylcyclohexyl)-2-ethylphenyl]-2-methyl-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCc1cc(-c2ccc(C3CCC(CCCC)CC3)cc2CC)cc(CCCOC(=O)C(=C)C)c1C
• InChI: InChI=1S/C39H54O4/c1-8-10-13-30-16-18-32(19-17-30)35-20-21-37(31(9-2)24-35)36-25-33(14-11-22-42-38(40)27(3)4)29(7)34(26-36)15-12-23-43-39(41)28(5)6/h20-21,24-26,30,32H,3,5,8-19,22-23H2,1-2,4,6-7H3
• InChIKey: VVJONTCWYMWYAO-UHFFFAOYSA-N
• XLogP: 9.79
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.86
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(4-butylcyclohexyl)-2-ethylphenyl]-2-methyl-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[5-[4-(4-butylcyclohexyl)-2-ethylphenyl]-2-methyl-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate (CID 135139286) is 3-[5-[4-(4-butylcyclohexyl)-2-ethylphenyl]-2-methyl-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate.

What is the SMILES notation for 3-[5-[4-(4-butylcyclohexyl)-2-ethylphenyl]-2-methyl-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?

The canonical SMILES for 3-[5-[4-(4-butylcyclohexyl)-2-ethylphenyl]-2-methyl-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cc(-c2ccc(C3CCC(CCCC)CC3)cc2CC)cc(CCCOC(=O)C(=C)C)c1C.

What is the InChIKey of 3-[5-[4-(4-butylcyclohexyl)-2-ethylphenyl]-2-methyl-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?

The InChIKey is VVJONTCWYMWYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54O4/c1-8-10-13-30-16-18-32(19-17-30)35-20-21-37(31(9-2)24-35)36-25-33(14-11-22-42-38(40)27(3)4)29(7)34(26-36)15-12-23-43-39(41)28(5)6/h20-21,24-26,30,32H,3,5,8-19,22-23H2,1-2,4,6-7H3.

What are the key properties of 3-[5-[4-(4-butylcyclohexyl)-2-ethylphenyl]-2-methyl-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?

3-[5-[4-(4-butylcyclohexyl)-2-ethylphenyl]-2-methyl-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 586.86 g/mol, XLogP of 9.79, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-(4-butylcyclohexyl)-2-ethylphenyl]-2-methyl-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 135139286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).