[3-(2-methylprop-2-enoyloxy)-2-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate

C34H48O5 — CID 134246665

About [3-(2-methylprop-2-enoyloxy)-2-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate

[3-(2-methylprop-2-enoyloxy)-2-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 134246665) has the molecular formula C34H48O5 and a molecular weight of 536.75 g/mol. Its IUPAC name is [3-(2-methylprop-2-enoyloxy)-2-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [3-(2-methylprop-2-enoyloxy)-2-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 134246665
• Molecular Formula: C34H48O5
• Molecular Weight: 536.75 g/mol
• Exact Mass: 536.35
• IUPAC Name: [3-(2-methylprop-2-enoyloxy)-2-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=C(C)C(=O)OCC(COC(=O)C(=C)CO)c1ccc(C2=CCC(C3CCC(CCCCC)CC3)CC2)cc1
• InChI: InChI=1S/C34H48O5/c1-5-6-7-8-26-9-11-27(12-10-26)28-13-15-29(16-14-28)30-17-19-31(20-18-30)32(22-38-33(36)24(2)3)23-39-34(37)25(4)21-35/h15,17-20,26-28,32,35H,2,4-14,16,21-23H2,1,3H3
• InChIKey: ZRAVQEJGEXEDIU-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.75
LogP ≤ 5	7.55
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 [3-(2-methylprop-2-enoyloxy)-2-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of [3-(2-methylprop-2-enoyloxy)-2-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate (CID 134246665) is [3-(2-methylprop-2-enoyloxy)-2-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate.

What is the SMILES notation for [3-(2-methylprop-2-enoyloxy)-2-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate?

The canonical SMILES for [3-(2-methylprop-2-enoyloxy)-2-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate is C=C(C)C(=O)OCC(COC(=O)C(=C)CO)c1ccc(C2=CCC(C3CCC(CCCCC)CC3)CC2)cc1.

What is the InChIKey of [3-(2-methylprop-2-enoyloxy)-2-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate?

The InChIKey is ZRAVQEJGEXEDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48O5/c1-5-6-7-8-26-9-11-27(12-10-26)28-13-15-29(16-14-28)30-17-19-31(20-18-30)32(22-38-33(36)24(2)3)23-39-34(37)25(4)21-35/h15,17-20,26-28,32,35H,2,4-14,16,21-23H2,1,3H3.

What are the key properties of [3-(2-methylprop-2-enoyloxy)-2-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate?

[3-(2-methylprop-2-enoyloxy)-2-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 536.75 g/mol, XLogP of 7.55, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-methylprop-2-enoyloxy)-2-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 134246665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).