[1-[2-[4-[(4Z,6E)-6-ethynylnona-4,6,8-trien-1-ynyl]phenyl]ethynyl]cyclohexyl] 4-[1-(4-ethoxycarbonylcyclohexyl)ethenoxy]benzoate

C43H44O5 — CID 134220737

About [1-[2-[4-[(4Z,6E)-6-ethynylnona-4,6,8-trien-1-ynyl]phenyl]ethynyl]cyclohexyl] 4-[1-(4-ethoxycarbonylcyclohexyl)ethenoxy]benzoate

[1-[2-[4-[(4Z,6E)-6-ethynylnona-4,6,8-trien-1-ynyl]phenyl]ethynyl]cyclohexyl] 4-[1-(4-ethoxycarbonylcyclohexyl)ethenoxy]benzoate (PubChem CID 134220737) has the molecular formula C43H44O5 and a molecular weight of 640.82 g/mol. Its IUPAC name is [1-[2-[4-[(4Z,6E)-6-ethynylnona-4,6,8-trien-1-ynyl]phenyl]ethynyl]cyclohexyl] 4-[1-(4-ethoxycarbonylcyclohexyl)ethenoxy]benzoate.

Molecular Properties

• Compound Name: [1-[2-[4-[(4Z,6E)-6-ethynylnona-4,6,8-trien-1-ynyl]phenyl]ethynyl]cyclohexyl] 4-[1-(4-ethoxycarbonylcyclohexyl)ethenoxy]benzoate
• PubChem CID: 134220737
• Molecular Formula: C43H44O5
• Molecular Weight: 640.82 g/mol
• Exact Mass: 640.32
• IUPAC Name: [1-[2-[4-[(4Z,6E)-6-ethynylnona-4,6,8-trien-1-ynyl]phenyl]ethynyl]cyclohexyl] 4-[1-(4-ethoxycarbonylcyclohexyl)ethenoxy]benzoate
• SMILES: C#CC(/C=C\CC#Cc1ccc(C#CC2(OC(=O)c3ccc(OC(=C)C4CCC(C(=O)OCC)CC4)cc3)CCCCC2)cc1)=C/C=C
• InChI: InChI=1S/C43H44O5/c1-5-14-34(6-2)15-10-8-11-16-35-17-19-36(20-18-35)29-32-43(30-12-9-13-31-43)48-42(45)39-25-27-40(28-26-39)47-33(4)37-21-23-38(24-22-37)41(44)46-7-3/h2,5,10,14-15,17-20,25-28,37-38H,1,4,7-9,12-13,21-24,30-31H2,3H3/b15-10-,34-14-
• InChIKey: RYHVRMSQQAHFDG-ADWQSQLBSA-N
• XLogP: 8.90
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.82
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-[4-[(4Z,6E)-6-ethynylnona-4,6,8-trien-1-ynyl]phenyl]ethynyl]cyclohexyl] 4-[1-(4-ethoxycarbonylcyclohexyl)ethenoxy]benzoate?

The IUPAC name of [1-[2-[4-[(4Z,6E)-6-ethynylnona-4,6,8-trien-1-ynyl]phenyl]ethynyl]cyclohexyl] 4-[1-(4-ethoxycarbonylcyclohexyl)ethenoxy]benzoate (CID 134220737) is [1-[2-[4-[(4Z,6E)-6-ethynylnona-4,6,8-trien-1-ynyl]phenyl]ethynyl]cyclohexyl] 4-[1-(4-ethoxycarbonylcyclohexyl)ethenoxy]benzoate.

What is the SMILES notation for [1-[2-[4-[(4Z,6E)-6-ethynylnona-4,6,8-trien-1-ynyl]phenyl]ethynyl]cyclohexyl] 4-[1-(4-ethoxycarbonylcyclohexyl)ethenoxy]benzoate?

The canonical SMILES for [1-[2-[4-[(4Z,6E)-6-ethynylnona-4,6,8-trien-1-ynyl]phenyl]ethynyl]cyclohexyl] 4-[1-(4-ethoxycarbonylcyclohexyl)ethenoxy]benzoate is C#CC(/C=C\CC#Cc1ccc(C#CC2(OC(=O)c3ccc(OC(=C)C4CCC(C(=O)OCC)CC4)cc3)CCCCC2)cc1)=C/C=C.

What is the InChIKey of [1-[2-[4-[(4Z,6E)-6-ethynylnona-4,6,8-trien-1-ynyl]phenyl]ethynyl]cyclohexyl] 4-[1-(4-ethoxycarbonylcyclohexyl)ethenoxy]benzoate?

The InChIKey is RYHVRMSQQAHFDG-ADWQSQLBSA-N. The full InChI is InChI=1S/C43H44O5/c1-5-14-34(6-2)15-10-8-11-16-35-17-19-36(20-18-35)29-32-43(30-12-9-13-31-43)48-42(45)39-25-27-40(28-26-39)47-33(4)37-21-23-38(24-22-37)41(44)46-7-3/h2,5,10,14-15,17-20,25-28,37-38H,1,4,7-9,12-13,21-24,30-31H2,3H3/b15-10-,34-14-.

What are the key properties of [1-[2-[4-[(4Z,6E)-6-ethynylnona-4,6,8-trien-1-ynyl]phenyl]ethynyl]cyclohexyl] 4-[1-(4-ethoxycarbonylcyclohexyl)ethenoxy]benzoate?

[1-[2-[4-[(4Z,6E)-6-ethynylnona-4,6,8-trien-1-ynyl]phenyl]ethynyl]cyclohexyl] 4-[1-(4-ethoxycarbonylcyclohexyl)ethenoxy]benzoate has a molecular weight of 640.82 g/mol, XLogP of 8.90, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[4-[(4Z,6E)-6-ethynylnona-4,6,8-trien-1-ynyl]phenyl]ethynyl]cyclohexyl] 4-[1-(4-ethoxycarbonylcyclohexyl)ethenoxy]benzoate is sourced from PubChem (CID 134220737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).