tetramethyl (1E,6E,13E)-1,14-diphenyltetradeca-1,6,13-trien-8-yne-3,3,10,10-tetracarboxylate

C34H36O8 — CID 102046698

About tetramethyl (1E,6E,13E)-1,14-diphenyltetradeca-1,6,13-trien-8-yne-3,3,10,10-tetracarboxylate

tetramethyl (1E,6E,13E)-1,14-diphenyltetradeca-1,6,13-trien-8-yne-3,3,10,10-tetracarboxylate (PubChem CID 102046698) has the molecular formula C34H36O8 and a molecular weight of 572.65 g/mol. Its IUPAC name is tetramethyl (1E,6E,13E)-1,14-diphenyltetradeca-1,6,13-trien-8-yne-3,3,10,10-tetracarboxylate.

Molecular Properties

• Compound Name: tetramethyl (1E,6E,13E)-1,14-diphenyltetradeca-1,6,13-trien-8-yne-3,3,10,10-tetracarboxylate
• PubChem CID: 102046698
• Molecular Formula: C34H36O8
• Molecular Weight: 572.65 g/mol
• Exact Mass: 572.24
• IUPAC Name: tetramethyl (1E,6E,13E)-1,14-diphenyltetradeca-1,6,13-trien-8-yne-3,3,10,10-tetracarboxylate
• SMILES: COC(=O)C(CC#C/C=C/CC(C/C=C/c1ccccc1)(C(=O)OC)C(=O)OC)(C/C=C/c1ccccc1)C(=O)OC
• InChI: InChI=1S/C34H36O8/c1-39-29(35)33(30(36)40-2,25-15-21-27-17-9-7-10-18-27)23-13-5-6-14-24-34(31(37)41-3,32(38)42-4)26-16-22-28-19-11-8-12-20-28/h5,7-13,15-22H,23-26H2,1-4H3/b13-5+,21-15+,22-16+
• InChIKey: WDMUCFXUDHTFBX-QLDKYEIGSA-N
• XLogP: 5.20
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.65
LogP ≤ 5	5.20
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetramethyl (1E,6E,13E)-1,14-diphenyltetradeca-1,6,13-trien-8-yne-3,3,10,10-tetracarboxylate?

The IUPAC name of tetramethyl (1E,6E,13E)-1,14-diphenyltetradeca-1,6,13-trien-8-yne-3,3,10,10-tetracarboxylate (CID 102046698) is tetramethyl (1E,6E,13E)-1,14-diphenyltetradeca-1,6,13-trien-8-yne-3,3,10,10-tetracarboxylate.

What is the SMILES notation for tetramethyl (1E,6E,13E)-1,14-diphenyltetradeca-1,6,13-trien-8-yne-3,3,10,10-tetracarboxylate?

The canonical SMILES for tetramethyl (1E,6E,13E)-1,14-diphenyltetradeca-1,6,13-trien-8-yne-3,3,10,10-tetracarboxylate is COC(=O)C(CC#C/C=C/CC(C/C=C/c1ccccc1)(C(=O)OC)C(=O)OC)(C/C=C/c1ccccc1)C(=O)OC.

What is the InChIKey of tetramethyl (1E,6E,13E)-1,14-diphenyltetradeca-1,6,13-trien-8-yne-3,3,10,10-tetracarboxylate?

The InChIKey is WDMUCFXUDHTFBX-QLDKYEIGSA-N. The full InChI is InChI=1S/C34H36O8/c1-39-29(35)33(30(36)40-2,25-15-21-27-17-9-7-10-18-27)23-13-5-6-14-24-34(31(37)41-3,32(38)42-4)26-16-22-28-19-11-8-12-20-28/h5,7-13,15-22H,23-26H2,1-4H3/b13-5+,21-15+,22-16+.

What are the key properties of tetramethyl (1E,6E,13E)-1,14-diphenyltetradeca-1,6,13-trien-8-yne-3,3,10,10-tetracarboxylate?

tetramethyl (1E,6E,13E)-1,14-diphenyltetradeca-1,6,13-trien-8-yne-3,3,10,10-tetracarboxylate has a molecular weight of 572.65 g/mol, XLogP of 5.20, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tetramethyl (1E,6E,13E)-1,14-diphenyltetradeca-1,6,13-trien-8-yne-3,3,10,10-tetracarboxylate is sourced from PubChem (CID 102046698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).