[2-[[3-ethyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate

C37H56O5 — CID 134246668

About [2-[[3-ethyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate

[2-[[3-ethyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 134246668) has the molecular formula C37H56O5 and a molecular weight of 580.85 g/mol. Its IUPAC name is [2-[[3-ethyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[[3-ethyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 134246668
• Molecular Formula: C37H56O5
• Molecular Weight: 580.85 g/mol
• Exact Mass: 580.41
• IUPAC Name: [2-[[3-ethyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=C(C)C(=O)OCC(COC(=O)C(=C)CO)CC1CCC(C2CCC(c3ccc(CCCCC)cc3)CC2)C(CC)C1
• InChI: InChI=1S/C37H56O5/c1-6-8-9-10-28-11-14-32(15-12-28)33-16-18-34(19-17-33)35-20-13-29(22-31(35)7-2)21-30(24-41-36(39)26(3)4)25-42-37(40)27(5)23-38/h11-12,14-15,29-31,33-35,38H,3,5-10,13,16-25H2,1-2,4H3
• InChIKey: HVHHWBQULWQAFA-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.85
LogP ≤ 5	8.35
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-[[3-ethyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of [2-[[3-ethyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate (CID 134246668) is [2-[[3-ethyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate.

What is the SMILES notation for [2-[[3-ethyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate?

The canonical SMILES for [2-[[3-ethyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate is C=C(C)C(=O)OCC(COC(=O)C(=C)CO)CC1CCC(C2CCC(c3ccc(CCCCC)cc3)CC2)C(CC)C1.

What is the InChIKey of [2-[[3-ethyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate?

The InChIKey is HVHHWBQULWQAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56O5/c1-6-8-9-10-28-11-14-32(15-12-28)33-16-18-34(19-17-33)35-20-13-29(22-31(35)7-2)21-30(24-41-36(39)26(3)4)25-42-37(40)27(5)23-38/h11-12,14-15,29-31,33-35,38H,3,5-10,13,16-25H2,1-2,4H3.

What are the key properties of [2-[[3-ethyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate?

[2-[[3-ethyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 580.85 g/mol, XLogP of 8.35, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-ethyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 134246668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).