[4-[3-ethyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-(hydroxymethyl)butyl] 2-(methoxymethyl)prop-2-enoate

C41H60O4 — CID 138711035

About [4-[3-ethyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-(hydroxymethyl)butyl] 2-(methoxymethyl)prop-2-enoate

[4-[3-ethyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-(hydroxymethyl)butyl] 2-(methoxymethyl)prop-2-enoate (PubChem CID 138711035) has the molecular formula C41H60O4 and a molecular weight of 616.93 g/mol. Its IUPAC name is [4-[3-ethyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-(hydroxymethyl)butyl] 2-(methoxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [4-[3-ethyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-(hydroxymethyl)butyl] 2-(methoxymethyl)prop-2-enoate
• PubChem CID: 138711035
• Molecular Formula: C41H60O4
• Molecular Weight: 616.93 g/mol
• Exact Mass: 616.45
• IUPAC Name: [4-[3-ethyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-(hydroxymethyl)butyl] 2-(methoxymethyl)prop-2-enoate
• SMILES: C=C(COC)C(=O)OCC(CO)CCc1ccc(-c2ccc(C3CCC(C4CCC(CCCCC)CC4)CC3)cc2)c(CC)c1
• InChI: InChI=1S/C41H60O4/c1-5-7-8-9-31-12-15-35(16-13-31)36-17-19-37(20-18-36)38-21-23-39(24-22-38)40-25-14-32(26-34(40)6-2)10-11-33(27-42)29-45-41(43)30(3)28-44-4/h14,21-26,31,33,35-37,42H,3,5-13,15-20,27-29H2,1-2,4H3
• InChIKey: ALWWNZUXJHBLIL-UHFFFAOYSA-N
• XLogP: 9.86
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.93
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	1
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 [4-[3-ethyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-(hydroxymethyl)butyl] 2-(methoxymethyl)prop-2-enoate?

The IUPAC name of [4-[3-ethyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-(hydroxymethyl)butyl] 2-(methoxymethyl)prop-2-enoate (CID 138711035) is [4-[3-ethyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-(hydroxymethyl)butyl] 2-(methoxymethyl)prop-2-enoate.

What is the SMILES notation for [4-[3-ethyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-(hydroxymethyl)butyl] 2-(methoxymethyl)prop-2-enoate?

The canonical SMILES for [4-[3-ethyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-(hydroxymethyl)butyl] 2-(methoxymethyl)prop-2-enoate is C=C(COC)C(=O)OCC(CO)CCc1ccc(-c2ccc(C3CCC(C4CCC(CCCCC)CC4)CC3)cc2)c(CC)c1.

What is the InChIKey of [4-[3-ethyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-(hydroxymethyl)butyl] 2-(methoxymethyl)prop-2-enoate?

The InChIKey is ALWWNZUXJHBLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H60O4/c1-5-7-8-9-31-12-15-35(16-13-31)36-17-19-37(20-18-36)38-21-23-39(24-22-38)40-25-14-32(26-34(40)6-2)10-11-33(27-42)29-45-41(43)30(3)28-44-4/h14,21-26,31,33,35-37,42H,3,5-13,15-20,27-29H2,1-2,4H3.

What are the key properties of [4-[3-ethyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-(hydroxymethyl)butyl] 2-(methoxymethyl)prop-2-enoate?

[4-[3-ethyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-(hydroxymethyl)butyl] 2-(methoxymethyl)prop-2-enoate has a molecular weight of 616.93 g/mol, XLogP of 9.86, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-ethyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-(hydroxymethyl)butyl] 2-(methoxymethyl)prop-2-enoate is sourced from PubChem (CID 138711035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).