[2-[4-[4-[4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2-methylidenebutanoate

C43H60O5 — CID 153304258

About [2-[4-[4-[4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2-methylidenebutanoate

[2-[4-[4-[4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2-methylidenebutanoate (PubChem CID 153304258) has the molecular formula C43H60O5 and a molecular weight of 656.95 g/mol. Its IUPAC name is [2-[4-[4-[4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2-methylidenebutanoate.

Molecular Properties

• Compound Name: [2-[4-[4-[4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2-methylidenebutanoate
• PubChem CID: 153304258
• Molecular Formula: C43H60O5
• Molecular Weight: 656.95 g/mol
• Exact Mass: 656.44
• IUPAC Name: [2-[4-[4-[4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2-methylidenebutanoate
• SMILES: C=C(C)C(=O)OCC(COC(=O)C(=C)C(C)O)C1CCC(C2CCC(c3ccc(-c4ccc(CCCCC)cc4CC)cc3)CC2)CC1
• InChI: InChI=1S/C43H60O5/c1-7-9-10-11-32-12-25-41(33(8-2)26-32)39-23-21-37(22-24-39)35-15-13-34(14-16-35)36-17-19-38(20-18-36)40(27-47-42(45)29(3)4)28-48-43(46)30(5)31(6)44/h12,21-26,31,34-36,38,40,44H,3,5,7-11,13-20,27-28H2,1-2,4,6H3
• InChIKey: WLARIIOQDZRPMD-UHFFFAOYSA-N
• XLogP: 9.94
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.95
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 [2-[4-[4-[4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2-methylidenebutanoate?

The IUPAC name of [2-[4-[4-[4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2-methylidenebutanoate (CID 153304258) is [2-[4-[4-[4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2-methylidenebutanoate.

What is the SMILES notation for [2-[4-[4-[4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2-methylidenebutanoate?

The canonical SMILES for [2-[4-[4-[4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2-methylidenebutanoate is C=C(C)C(=O)OCC(COC(=O)C(=C)C(C)O)C1CCC(C2CCC(c3ccc(-c4ccc(CCCCC)cc4CC)cc3)CC2)CC1.

What is the InChIKey of [2-[4-[4-[4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2-methylidenebutanoate?

The InChIKey is WLARIIOQDZRPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H60O5/c1-7-9-10-11-32-12-25-41(33(8-2)26-32)39-23-21-37(22-24-39)35-15-13-34(14-16-35)36-17-19-38(20-18-36)40(27-47-42(45)29(3)4)28-48-43(46)30(5)31(6)44/h12,21-26,31,34-36,38,40,44H,3,5,7-11,13-20,27-28H2,1-2,4,6H3.

What are the key properties of [2-[4-[4-[4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2-methylidenebutanoate?

[2-[4-[4-[4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2-methylidenebutanoate has a molecular weight of 656.95 g/mol, XLogP of 9.94, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[4-[4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2-methylidenebutanoate is sourced from PubChem (CID 153304258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).