2-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)pent-2-enoyl]oxyethoxy]ethyl non-8-enoate;(3Z,5Z)-hepta-1,3,5-triene

C34H47NO6 — CID 143775427

About 2-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)pent-2-enoyl]oxyethoxy]ethyl non-8-enoate;(3Z,5Z)-hepta-1,3,5-triene

2-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)pent-2-enoyl]oxyethoxy]ethyl non-8-enoate;(3Z,5Z)-hepta-1,3,5-triene (PubChem CID 143775427) has the molecular formula C34H47NO6 and a molecular weight of 565.75 g/mol. Its IUPAC name is 2-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)pent-2-enoyl]oxyethoxy]ethyl non-8-enoate;(3Z,5Z)-hepta-1,3,5-triene.

Molecular Properties

• Compound Name: 2-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)pent-2-enoyl]oxyethoxy]ethyl non-8-enoate;(3Z,5Z)-hepta-1,3,5-triene
• PubChem CID: 143775427
• Molecular Formula: C34H47NO6
• Molecular Weight: 565.75 g/mol
• Exact Mass: 565.34
• IUPAC Name: 2-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)pent-2-enoyl]oxyethoxy]ethyl non-8-enoate;(3Z,5Z)-hepta-1,3,5-triene
• SMILES: C=C/C=C\C=C/C.C=CCCCCCCC(=O)OCCOCCOC(=O)/C(C#N)=C(\CC)c1ccc(OCC)cc1
• InChI: InChI=1S/C27H37NO6.C7H10/c1-4-7-8-9-10-11-12-26(29)33-19-17-31-18-20-34-27(30)25(21-28)24(5-2)22-13-15-23(16-14-22)32-6-3;1-3-5-7-6-4-2/h4,13-16H,1,5-12,17-20H2,2-3H3;3-7H,1H2,2H3/b25-24+;6-4-,7-5-
• InChIKey: ITVSZOPCCRCAOK-WKNWSXHSSA-N
• XLogP: 7.71
• TPSA: 94.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.75
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)pent-2-enoyl]oxyethoxy]ethyl non-8-enoate;(3Z,5Z)-hepta-1,3,5-triene?

The IUPAC name of 2-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)pent-2-enoyl]oxyethoxy]ethyl non-8-enoate;(3Z,5Z)-hepta-1,3,5-triene (CID 143775427) is 2-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)pent-2-enoyl]oxyethoxy]ethyl non-8-enoate;(3Z,5Z)-hepta-1,3,5-triene.

What is the SMILES notation for 2-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)pent-2-enoyl]oxyethoxy]ethyl non-8-enoate;(3Z,5Z)-hepta-1,3,5-triene?

The canonical SMILES for 2-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)pent-2-enoyl]oxyethoxy]ethyl non-8-enoate;(3Z,5Z)-hepta-1,3,5-triene is C=C/C=C\C=C/C.C=CCCCCCCC(=O)OCCOCCOC(=O)/C(C#N)=C(\CC)c1ccc(OCC)cc1.

What is the InChIKey of 2-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)pent-2-enoyl]oxyethoxy]ethyl non-8-enoate;(3Z,5Z)-hepta-1,3,5-triene?

The InChIKey is ITVSZOPCCRCAOK-WKNWSXHSSA-N. The full InChI is InChI=1S/C27H37NO6.C7H10/c1-4-7-8-9-10-11-12-26(29)33-19-17-31-18-20-34-27(30)25(21-28)24(5-2)22-13-15-23(16-14-22)32-6-3;1-3-5-7-6-4-2/h4,13-16H,1,5-12,17-20H2,2-3H3;3-7H,1H2,2H3/b25-24+;6-4-,7-5-.

What are the key properties of 2-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)pent-2-enoyl]oxyethoxy]ethyl non-8-enoate;(3Z,5Z)-hepta-1,3,5-triene?

2-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)pent-2-enoyl]oxyethoxy]ethyl non-8-enoate;(3Z,5Z)-hepta-1,3,5-triene has a molecular weight of 565.75 g/mol, XLogP of 7.71, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)pent-2-enoyl]oxyethoxy]ethyl non-8-enoate;(3Z,5Z)-hepta-1,3,5-triene is sourced from PubChem (CID 143775427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).