4-O-[4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)cyclohexanecarbonyl]oxyphenyl]cyclohexyl]oxycarbonylphenyl] 1-O-hexyl cyclohexane-1,4-dicarboxylate

C63H64O12 — CID 135223895

About 4-O-[4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)cyclohexanecarbonyl]oxyphenyl]cyclohexyl]oxycarbonylphenyl] 1-O-hexyl cyclohexane-1,4-dicarboxylate

4-O-[4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)cyclohexanecarbonyl]oxyphenyl]cyclohexyl]oxycarbonylphenyl] 1-O-hexyl cyclohexane-1,4-dicarboxylate (PubChem CID 135223895) has the molecular formula C63H64O12 and a molecular weight of 1013.19 g/mol. Its IUPAC name is 4-O-[4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)cyclohexanecarbonyl]oxyphenyl]cyclohexyl]oxycarbonylphenyl] 1-O-hexyl cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)cyclohexanecarbonyl]oxyphenyl]cyclohexyl]oxycarbonylphenyl] 1-O-hexyl cyclohexane-1,4-dicarboxylate
• PubChem CID: 135223895
• Molecular Formula: C63H64O12
• Molecular Weight: 1013.19 g/mol
• Exact Mass: 1012.44
• IUPAC Name: 4-O-[4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)cyclohexanecarbonyl]oxyphenyl]cyclohexyl]oxycarbonylphenyl] 1-O-hexyl cyclohexane-1,4-dicarboxylate
• SMILES: C#Cc1ccc(C#Cc2ccc(C#CC3(OC(=O)c4ccc(OC(=O)C5CCC(C(=O)OCCCCCC)CC5)cc4)CCC(c4ccc(OC(=O)C5CCC(C(=O)OCOC(=O)C=C)CC5)cc4)CC3)cc2)cc1
• InChI: InChI=1S/C63H64O12/c1-4-7-8-9-42-70-58(65)50-20-24-52(25-21-50)61(68)74-56-34-30-54(31-35-56)62(69)75-63(39-36-47-18-16-46(17-19-47)15-14-45-12-10-44(5-2)11-13-45)40-37-49(38-41-63)48-28-32-55(33-29-48)73-60(67)53-26-22-51(23-27-53)59(66)72-43-71-57(64)6-3/h2,6,10-13,16-19,28-35,49-53H,3-4,7-9,20-27,37-38,40-43H2,1H3
• InChIKey: HTZULMHFQBHPRH-UHFFFAOYSA-N
• XLogP: 11.15
• TPSA: 157.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.19
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)cyclohexanecarbonyl]oxyphenyl]cyclohexyl]oxycarbonylphenyl] 1-O-hexyl cyclohexane-1,4-dicarboxylate?

The IUPAC name of 4-O-[4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)cyclohexanecarbonyl]oxyphenyl]cyclohexyl]oxycarbonylphenyl] 1-O-hexyl cyclohexane-1,4-dicarboxylate (CID 135223895) is 4-O-[4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)cyclohexanecarbonyl]oxyphenyl]cyclohexyl]oxycarbonylphenyl] 1-O-hexyl cyclohexane-1,4-dicarboxylate.

What is the SMILES notation for 4-O-[4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)cyclohexanecarbonyl]oxyphenyl]cyclohexyl]oxycarbonylphenyl] 1-O-hexyl cyclohexane-1,4-dicarboxylate?

The canonical SMILES for 4-O-[4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)cyclohexanecarbonyl]oxyphenyl]cyclohexyl]oxycarbonylphenyl] 1-O-hexyl cyclohexane-1,4-dicarboxylate is C#Cc1ccc(C#Cc2ccc(C#CC3(OC(=O)c4ccc(OC(=O)C5CCC(C(=O)OCCCCCC)CC5)cc4)CCC(c4ccc(OC(=O)C5CCC(C(=O)OCOC(=O)C=C)CC5)cc4)CC3)cc2)cc1.

What is the InChIKey of 4-O-[4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)cyclohexanecarbonyl]oxyphenyl]cyclohexyl]oxycarbonylphenyl] 1-O-hexyl cyclohexane-1,4-dicarboxylate?

The InChIKey is HTZULMHFQBHPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H64O12/c1-4-7-8-9-42-70-58(65)50-20-24-52(25-21-50)61(68)74-56-34-30-54(31-35-56)62(69)75-63(39-36-47-18-16-46(17-19-47)15-14-45-12-10-44(5-2)11-13-45)40-37-49(38-41-63)48-28-32-55(33-29-48)73-60(67)53-26-22-51(23-27-53)59(66)72-43-71-57(64)6-3/h2,6,10-13,16-19,28-35,49-53H,3-4,7-9,20-27,37-38,40-43H2,1H3.

What are the key properties of 4-O-[4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)cyclohexanecarbonyl]oxyphenyl]cyclohexyl]oxycarbonylphenyl] 1-O-hexyl cyclohexane-1,4-dicarboxylate?

4-O-[4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)cyclohexanecarbonyl]oxyphenyl]cyclohexyl]oxycarbonylphenyl] 1-O-hexyl cyclohexane-1,4-dicarboxylate has a molecular weight of 1013.19 g/mol, XLogP of 11.15, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)cyclohexanecarbonyl]oxyphenyl]cyclohexyl]oxycarbonylphenyl] 1-O-hexyl cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 135223895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).