3-[5-[4-(4-ethylcyclohexyl)-2-propylcyclohexyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexyl]propyl 2-methylprop-2-enoate

C42H72O7 — CID 126701688

About 3-[5-[4-(4-ethylcyclohexyl)-2-propylcyclohexyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexyl]propyl 2-methylprop-2-enoate

3-[5-[4-(4-ethylcyclohexyl)-2-propylcyclohexyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexyl]propyl 2-methylprop-2-enoate (PubChem CID 126701688) has the molecular formula C42H72O7 and a molecular weight of 689.03 g/mol. Its IUPAC name is 3-[5-[4-(4-ethylcyclohexyl)-2-propylcyclohexyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexyl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[5-[4-(4-ethylcyclohexyl)-2-propylcyclohexyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexyl]propyl 2-methylprop-2-enoate
• PubChem CID: 126701688
• Molecular Formula: C42H72O7
• Molecular Weight: 689.03 g/mol
• Exact Mass: 688.53
• IUPAC Name: 3-[5-[4-(4-ethylcyclohexyl)-2-propylcyclohexyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexyl]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCC1CC(C2CCC(C3CCC(CC)CC3)CC2CCC)CC(CCCOC(=O)C(=C)C)C1OCCC(CO)CO
• InChI: InChI=1S/C42H72O7/c1-7-11-35-24-34(33-16-14-31(8-2)15-17-33)18-19-39(35)38-25-36(12-9-21-48-41(45)29(3)4)40(47-23-20-32(27-43)28-44)37(26-38)13-10-22-49-42(46)30(5)6/h31-40,43-44H,3,5,7-28H2,1-2,4,6H3
• InChIKey: GYZAMZAQBMJKNQ-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.03
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[5-[4-(4-ethylcyclohexyl)-2-propylcyclohexyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexyl]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[5-[4-(4-ethylcyclohexyl)-2-propylcyclohexyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexyl]propyl 2-methylprop-2-enoate (CID 126701688) is 3-[5-[4-(4-ethylcyclohexyl)-2-propylcyclohexyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexyl]propyl 2-methylprop-2-enoate.

What is the SMILES notation for 3-[5-[4-(4-ethylcyclohexyl)-2-propylcyclohexyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexyl]propyl 2-methylprop-2-enoate?

The canonical SMILES for 3-[5-[4-(4-ethylcyclohexyl)-2-propylcyclohexyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCC1CC(C2CCC(C3CCC(CC)CC3)CC2CCC)CC(CCCOC(=O)C(=C)C)C1OCCC(CO)CO.

What is the InChIKey of 3-[5-[4-(4-ethylcyclohexyl)-2-propylcyclohexyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexyl]propyl 2-methylprop-2-enoate?

The InChIKey is GYZAMZAQBMJKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H72O7/c1-7-11-35-24-34(33-16-14-31(8-2)15-17-33)18-19-39(35)38-25-36(12-9-21-48-41(45)29(3)4)40(47-23-20-32(27-43)28-44)37(26-38)13-10-22-49-42(46)30(5)6/h31-40,43-44H,3,5,7-28H2,1-2,4,6H3.

What are the key properties of 3-[5-[4-(4-ethylcyclohexyl)-2-propylcyclohexyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexyl]propyl 2-methylprop-2-enoate?

3-[5-[4-(4-ethylcyclohexyl)-2-propylcyclohexyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexyl]propyl 2-methylprop-2-enoate has a molecular weight of 689.03 g/mol, XLogP of 8.85, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-(4-ethylcyclohexyl)-2-propylcyclohexyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 126701688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).