2-[4-[2-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-yl]cyclohexyl]oxyethyl 2-(hydroxymethyl)prop-2-enoate

C36H58O4 — CID 139457157

About 2-[4-[2-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-yl]cyclohexyl]oxyethyl 2-(hydroxymethyl)prop-2-enoate

2-[4-[2-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-yl]cyclohexyl]oxyethyl 2-(hydroxymethyl)prop-2-enoate (PubChem CID 139457157) has the molecular formula C36H58O4 and a molecular weight of 554.86 g/mol. Its IUPAC name is 2-[4-[2-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-yl]cyclohexyl]oxyethyl 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: 2-[4-[2-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-yl]cyclohexyl]oxyethyl 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 139457157
• Molecular Formula: C36H58O4
• Molecular Weight: 554.86 g/mol
• Exact Mass: 554.43
• IUPAC Name: 2-[4-[2-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-yl]cyclohexyl]oxyethyl 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=C(CO)C(=O)OCCOC1CCC(C2CC=C(C3CCC(C4CCC(CCCCC)CC4)CC3)C=C2C)CC1
• InChI: InChI=1S/C36H58O4/c1-4-5-6-7-28-8-10-29(11-9-28)30-12-14-31(15-13-30)33-18-21-35(26(2)24-33)32-16-19-34(20-17-32)39-22-23-40-36(38)27(3)25-37/h18,24,28-32,34-35,37H,3-17,19-23,25H2,1-2H3
• InChIKey: BFWVZQLTJCOYQS-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.86
LogP ≤ 5	8.74
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 2-[4-[2-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-yl]cyclohexyl]oxyethyl 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of 2-[4-[2-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-yl]cyclohexyl]oxyethyl 2-(hydroxymethyl)prop-2-enoate (CID 139457157) is 2-[4-[2-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-yl]cyclohexyl]oxyethyl 2-(hydroxymethyl)prop-2-enoate.

What is the SMILES notation for 2-[4-[2-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-yl]cyclohexyl]oxyethyl 2-(hydroxymethyl)prop-2-enoate?

The canonical SMILES for 2-[4-[2-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-yl]cyclohexyl]oxyethyl 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCCOC1CCC(C2CC=C(C3CCC(C4CCC(CCCCC)CC4)CC3)C=C2C)CC1.

What is the InChIKey of 2-[4-[2-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-yl]cyclohexyl]oxyethyl 2-(hydroxymethyl)prop-2-enoate?

The InChIKey is BFWVZQLTJCOYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58O4/c1-4-5-6-7-28-8-10-29(11-9-28)30-12-14-31(15-13-30)33-18-21-35(26(2)24-33)32-16-19-34(20-17-32)39-22-23-40-36(38)27(3)25-37/h18,24,28-32,34-35,37H,3-17,19-23,25H2,1-2H3.

What are the key properties of 2-[4-[2-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-yl]cyclohexyl]oxyethyl 2-(hydroxymethyl)prop-2-enoate?

2-[4-[2-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-yl]cyclohexyl]oxyethyl 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 554.86 g/mol, XLogP of 8.74, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-yl]cyclohexyl]oxyethyl 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 139457157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).