3-nitro-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]hexanedioic acid

C25H39NO6 — CID 59067308

About 3-nitro-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]hexanedioic acid

3-nitro-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]hexanedioic acid (PubChem CID 59067308) has the molecular formula C25H39NO6 and a molecular weight of 449.59 g/mol. Its IUPAC name is 3-nitro-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]hexanedioic acid.

Molecular Properties

• Compound Name: 3-nitro-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]hexanedioic acid
• PubChem CID: 59067308
• Molecular Formula: C25H39NO6
• Molecular Weight: 449.59 g/mol
• Exact Mass: 449.28
• IUPAC Name: 3-nitro-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]hexanedioic acid
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(CCC(=O)O)(CC(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C25H39NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25(26(31)32,22-24(29)30)21-19-23(27)28/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-22H2,1H3,(H,27,28)(H,29,30)/b7-6-,10-9-,13-12-,16-15-
• InChIKey: JPVZTXGBBMHBPJ-DOFZRALJSA-N
• XLogP: 6.49
• TPSA: 117.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.59
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 3-nitro-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]hexanedioic acid?

The IUPAC name of 3-nitro-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]hexanedioic acid (CID 59067308) is 3-nitro-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]hexanedioic acid.

What is the SMILES notation for 3-nitro-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]hexanedioic acid?

The canonical SMILES for 3-nitro-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]hexanedioic acid is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(CCC(=O)O)(CC(=O)O)[N+](=O)[O-].

What is the InChIKey of 3-nitro-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]hexanedioic acid?

The InChIKey is JPVZTXGBBMHBPJ-DOFZRALJSA-N. The full InChI is InChI=1S/C25H39NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25(26(31)32,22-24(29)30)21-19-23(27)28/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-22H2,1H3,(H,27,28)(H,29,30)/b7-6-,10-9-,13-12-,16-15-.

What are the key properties of 3-nitro-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]hexanedioic acid?

3-nitro-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]hexanedioic acid has a molecular weight of 449.59 g/mol, XLogP of 6.49, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-nitro-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]hexanedioic acid is sourced from PubChem (CID 59067308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).