[3-(2-methylprop-2-enoyloxymethyl)-5-[[4-(4-pentylcyclohexyl)cyclohexyl]methyl]-6-prop-2-enoyloxyhexyl] 2-(hydroxymethyl)prop-2-enoate

C36H58O7 — CID 134246716

About [3-(2-methylprop-2-enoyloxymethyl)-5-[[4-(4-pentylcyclohexyl)cyclohexyl]methyl]-6-prop-2-enoyloxyhexyl] 2-(hydroxymethyl)prop-2-enoate

[3-(2-methylprop-2-enoyloxymethyl)-5-[[4-(4-pentylcyclohexyl)cyclohexyl]methyl]-6-prop-2-enoyloxyhexyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 134246716) has the molecular formula C36H58O7 and a molecular weight of 602.85 g/mol. Its IUPAC name is [3-(2-methylprop-2-enoyloxymethyl)-5-[[4-(4-pentylcyclohexyl)cyclohexyl]methyl]-6-prop-2-enoyloxyhexyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [3-(2-methylprop-2-enoyloxymethyl)-5-[[4-(4-pentylcyclohexyl)cyclohexyl]methyl]-6-prop-2-enoyloxyhexyl] 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 134246716
• Molecular Formula: C36H58O7
• Molecular Weight: 602.85 g/mol
• Exact Mass: 602.42
• IUPAC Name: [3-(2-methylprop-2-enoyloxymethyl)-5-[[4-(4-pentylcyclohexyl)cyclohexyl]methyl]-6-prop-2-enoyloxyhexyl] 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=CC(=O)OCC(CC1CCC(C2CCC(CCCCC)CC2)CC1)CC(CCOC(=O)C(=C)CO)COC(=O)C(=C)C
• InChI: InChI=1S/C36H58O7/c1-6-8-9-10-28-11-15-32(16-12-28)33-17-13-29(14-18-33)21-31(25-42-34(38)7-2)22-30(24-43-35(39)26(3)4)19-20-41-36(40)27(5)23-37/h7,28-33,37H,2-3,5-6,8-25H2,1,4H3
• InChIKey: JKPDNXYPDALZLJ-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.85
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-enoyloxymethyl)-5-[[4-(4-pentylcyclohexyl)cyclohexyl]methyl]-6-prop-2-enoyloxyhexyl] 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of [3-(2-methylprop-2-enoyloxymethyl)-5-[[4-(4-pentylcyclohexyl)cyclohexyl]methyl]-6-prop-2-enoyloxyhexyl] 2-(hydroxymethyl)prop-2-enoate (CID 134246716) is [3-(2-methylprop-2-enoyloxymethyl)-5-[[4-(4-pentylcyclohexyl)cyclohexyl]methyl]-6-prop-2-enoyloxyhexyl] 2-(hydroxymethyl)prop-2-enoate.

What is the SMILES notation for [3-(2-methylprop-2-enoyloxymethyl)-5-[[4-(4-pentylcyclohexyl)cyclohexyl]methyl]-6-prop-2-enoyloxyhexyl] 2-(hydroxymethyl)prop-2-enoate?

The canonical SMILES for [3-(2-methylprop-2-enoyloxymethyl)-5-[[4-(4-pentylcyclohexyl)cyclohexyl]methyl]-6-prop-2-enoyloxyhexyl] 2-(hydroxymethyl)prop-2-enoate is C=CC(=O)OCC(CC1CCC(C2CCC(CCCCC)CC2)CC1)CC(CCOC(=O)C(=C)CO)COC(=O)C(=C)C.

What is the InChIKey of [3-(2-methylprop-2-enoyloxymethyl)-5-[[4-(4-pentylcyclohexyl)cyclohexyl]methyl]-6-prop-2-enoyloxyhexyl] 2-(hydroxymethyl)prop-2-enoate?

The InChIKey is JKPDNXYPDALZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58O7/c1-6-8-9-10-28-11-15-32(16-12-28)33-17-13-29(14-18-33)21-31(25-42-34(38)7-2)22-30(24-43-35(39)26(3)4)19-20-41-36(40)27(5)23-37/h7,28-33,37H,2-3,5-6,8-25H2,1,4H3.

What are the key properties of [3-(2-methylprop-2-enoyloxymethyl)-5-[[4-(4-pentylcyclohexyl)cyclohexyl]methyl]-6-prop-2-enoyloxyhexyl] 2-(hydroxymethyl)prop-2-enoate?

[3-(2-methylprop-2-enoyloxymethyl)-5-[[4-(4-pentylcyclohexyl)cyclohexyl]methyl]-6-prop-2-enoyloxyhexyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 602.85 g/mol, XLogP of 7.52, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-methylprop-2-enoyloxymethyl)-5-[[4-(4-pentylcyclohexyl)cyclohexyl]methyl]-6-prop-2-enoyloxyhexyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 134246716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).