1-(4,5-dimethoxy-2-nitrophenyl)ethyl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate

C30H43NO6 — CID 6287287

About 1-(4,5-dimethoxy-2-nitrophenyl)ethyl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate

1-(4,5-dimethoxy-2-nitrophenyl)ethyl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate (PubChem CID 6287287) has the molecular formula C30H43NO6 and a molecular weight of 513.68 g/mol. Its IUPAC name is 1-(4,5-dimethoxy-2-nitrophenyl)ethyl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: 1-(4,5-dimethoxy-2-nitrophenyl)ethyl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
• PubChem CID: 6287287
• Molecular Formula: C30H43NO6
• Molecular Weight: 513.68 g/mol
• Exact Mass: 513.31
• IUPAC Name: 1-(4,5-dimethoxy-2-nitrophenyl)ethyl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC(C)c1cc(OC)c(OC)cc1[N+](=O)[O-]
• InChI: InChI=1S/C30H43NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-30(32)37-25(2)26-23-28(35-3)29(36-4)24-27(26)31(33)34/h9-10,12-13,15-16,18-19,23-25H,5-8,11,14,17,20-22H2,1-4H3/b10-9+,13-12+,16-15+,19-18+
• InChIKey: LIKGQASPYMHUMB-WFYBHXQRSA-N
• XLogP: 8.36
• TPSA: 87.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.68
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethoxy-2-nitrophenyl)ethyl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?

The IUPAC name of 1-(4,5-dimethoxy-2-nitrophenyl)ethyl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate (CID 6287287) is 1-(4,5-dimethoxy-2-nitrophenyl)ethyl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate.

What is the SMILES notation for 1-(4,5-dimethoxy-2-nitrophenyl)ethyl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?

The canonical SMILES for 1-(4,5-dimethoxy-2-nitrophenyl)ethyl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate is CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC(C)c1cc(OC)c(OC)cc1[N+](=O)[O-].

What is the InChIKey of 1-(4,5-dimethoxy-2-nitrophenyl)ethyl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?

The InChIKey is LIKGQASPYMHUMB-WFYBHXQRSA-N. The full InChI is InChI=1S/C30H43NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-30(32)37-25(2)26-23-28(35-3)29(36-4)24-27(26)31(33)34/h9-10,12-13,15-16,18-19,23-25H,5-8,11,14,17,20-22H2,1-4H3/b10-9+,13-12+,16-15+,19-18+.

What are the key properties of 1-(4,5-dimethoxy-2-nitrophenyl)ethyl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?

1-(4,5-dimethoxy-2-nitrophenyl)ethyl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate has a molecular weight of 513.68 g/mol, XLogP of 8.36, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,5-dimethoxy-2-nitrophenyl)ethyl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 6287287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).