4-O-[2-ethynyl-4-[1-ethynyl-4-(4-pentylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-[4-(2-methylprop-2-enoyloxy)butyl] cyclohexane-1,4-dicarboxylate

C44H58O8 — CID 121474288

About 4-O-[2-ethynyl-4-[1-ethynyl-4-(4-pentylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-[4-(2-methylprop-2-enoyloxy)butyl] cyclohexane-1,4-dicarboxylate

4-O-[2-ethynyl-4-[1-ethynyl-4-(4-pentylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-[4-(2-methylprop-2-enoyloxy)butyl] cyclohexane-1,4-dicarboxylate (PubChem CID 121474288) has the molecular formula C44H58O8 and a molecular weight of 714.94 g/mol. Its IUPAC name is 4-O-[2-ethynyl-4-[1-ethynyl-4-(4-pentylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-[4-(2-methylprop-2-enoyloxy)butyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[2-ethynyl-4-[1-ethynyl-4-(4-pentylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-[4-(2-methylprop-2-enoyloxy)butyl] cyclohexane-1,4-dicarboxylate
• PubChem CID: 121474288
• Molecular Formula: C44H58O8
• Molecular Weight: 714.94 g/mol
• Exact Mass: 714.41
• IUPAC Name: 4-O-[2-ethynyl-4-[1-ethynyl-4-(4-pentylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-[4-(2-methylprop-2-enoyloxy)butyl] cyclohexane-1,4-dicarboxylate
• SMILES: C#Cc1cc(C(=O)OC2(C#C)CCC(C3CCC(CCCCC)CC3)CC2)ccc1OC(=O)C1CCC(C(=O)OCCCCOC(=O)C(=C)C)CC1
• InChI: InChI=1S/C44H58O8/c1-6-9-10-13-32-14-16-34(17-15-32)35-24-26-44(8-3,27-25-35)52-43(48)38-22-23-39(33(7-2)30-38)51-42(47)37-20-18-36(19-21-37)41(46)50-29-12-11-28-49-40(45)31(4)5/h2-3,22-23,30,32,34-37H,4,6,9-21,24-29H2,1,5H3
• InChIKey: UNACFPSGSNLABB-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.94
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-ethynyl-4-[1-ethynyl-4-(4-pentylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-[4-(2-methylprop-2-enoyloxy)butyl] cyclohexane-1,4-dicarboxylate?

The IUPAC name of 4-O-[2-ethynyl-4-[1-ethynyl-4-(4-pentylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-[4-(2-methylprop-2-enoyloxy)butyl] cyclohexane-1,4-dicarboxylate (CID 121474288) is 4-O-[2-ethynyl-4-[1-ethynyl-4-(4-pentylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-[4-(2-methylprop-2-enoyloxy)butyl] cyclohexane-1,4-dicarboxylate.

What is the SMILES notation for 4-O-[2-ethynyl-4-[1-ethynyl-4-(4-pentylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-[4-(2-methylprop-2-enoyloxy)butyl] cyclohexane-1,4-dicarboxylate?

The canonical SMILES for 4-O-[2-ethynyl-4-[1-ethynyl-4-(4-pentylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-[4-(2-methylprop-2-enoyloxy)butyl] cyclohexane-1,4-dicarboxylate is C#Cc1cc(C(=O)OC2(C#C)CCC(C3CCC(CCCCC)CC3)CC2)ccc1OC(=O)C1CCC(C(=O)OCCCCOC(=O)C(=C)C)CC1.

What is the InChIKey of 4-O-[2-ethynyl-4-[1-ethynyl-4-(4-pentylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-[4-(2-methylprop-2-enoyloxy)butyl] cyclohexane-1,4-dicarboxylate?

The InChIKey is UNACFPSGSNLABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58O8/c1-6-9-10-13-32-14-16-34(17-15-32)35-24-26-44(8-3,27-25-35)52-43(48)38-22-23-39(33(7-2)30-38)51-42(47)37-20-18-36(19-21-37)41(46)50-29-12-11-28-49-40(45)31(4)5/h2-3,22-23,30,32,34-37H,4,6,9-21,24-29H2,1,5H3.

What are the key properties of 4-O-[2-ethynyl-4-[1-ethynyl-4-(4-pentylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-[4-(2-methylprop-2-enoyloxy)butyl] cyclohexane-1,4-dicarboxylate?

4-O-[2-ethynyl-4-[1-ethynyl-4-(4-pentylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-[4-(2-methylprop-2-enoyloxy)butyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 714.94 g/mol, XLogP of 8.93, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[2-ethynyl-4-[1-ethynyl-4-(4-pentylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-[4-(2-methylprop-2-enoyloxy)butyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 121474288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).