[3-methoxy-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate

C37H64O4 — CID 142282471

About [3-methoxy-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate

[3-methoxy-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 142282471) has the molecular formula C37H64O4 and a molecular weight of 572.92 g/mol. Its IUPAC name is [3-methoxy-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [3-methoxy-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 142282471
• Molecular Formula: C37H64O4
• Molecular Weight: 572.92 g/mol
• Exact Mass: 572.48
• IUPAC Name: [3-methoxy-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=C(CO)C(=O)OCC(COC)C1CCC(C2CCC(C3CCC(C4CCC(CCCCC)CC4)CC3)CC2)CC1
• InChI: InChI=1S/C37H64O4/c1-4-5-6-7-28-8-10-29(11-9-28)30-12-14-31(15-13-30)32-16-18-33(19-17-32)34-20-22-35(23-21-34)36(25-40-3)26-41-37(39)27(2)24-38/h28-36,38H,2,4-26H2,1,3H3
• InChIKey: PCQHTABCPCYMDT-UHFFFAOYSA-N
• XLogP: 9.15
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.92
LogP ≤ 5	9.15
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 [3-methoxy-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of [3-methoxy-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate (CID 142282471) is [3-methoxy-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate.

What is the SMILES notation for [3-methoxy-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate?

The canonical SMILES for [3-methoxy-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCC(COC)C1CCC(C2CCC(C3CCC(C4CCC(CCCCC)CC4)CC3)CC2)CC1.

What is the InChIKey of [3-methoxy-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate?

The InChIKey is PCQHTABCPCYMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H64O4/c1-4-5-6-7-28-8-10-29(11-9-28)30-12-14-31(15-13-30)32-16-18-33(19-17-32)34-20-22-35(23-21-34)36(25-40-3)26-41-37(39)27(2)24-38/h28-36,38H,2,4-26H2,1,3H3.

What are the key properties of [3-methoxy-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate?

[3-methoxy-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 572.92 g/mol, XLogP of 9.15, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methoxy-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 142282471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).