3-nitro-3-nonadeca-4,7,10,13-tetraenylpentanedioic acid

C24H37NO6 — CID 72659024

IUPAC3-nitro-3-nonadeca-4,7,10,13-tetraenylpentanedioic acid
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(CC(=O)O)(CC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C24H37NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(25(30)31,20-22(26)27)21-23(28)29/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,26,27)(H,28,29)
InChIKeyRMXAVJTWOTUHDX-UHFFFAOYSA-N
MW435.56 g/mol
LogP6.10
Rot. Bonds19

About 3-nitro-3-nonadeca-4,7,10,13-tetraenylpentanedioic acid

3-nitro-3-nonadeca-4,7,10,13-tetraenylpentanedioic acid (PubChem CID 72659024) has the molecular formula C24H37NO6 and a molecular weight of 435.56 g/mol. Its IUPAC name is 3-nitro-3-nonadeca-4,7,10,13-tetraenylpentanedioic acid.

Molecular Properties

Compound Name3-nitro-3-nonadeca-4,7,10,13-tetraenylpentanedioic acid
PubChem CID72659024
Molecular FormulaC24H37NO6
Molecular Weight435.56 g/mol
Exact Mass435.26
IUPAC Name3-nitro-3-nonadeca-4,7,10,13-tetraenylpentanedioic acid
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(CC(=O)O)(CC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C24H37NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(25(30)31,20-22(26)27)21-23(28)29/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,26,27)(H,28,29)
InChIKeyRMXAVJTWOTUHDX-UHFFFAOYSA-N
XLogP6.10
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 3-nitro-3-nonadeca-4,7,10,13-tetraenylpentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-nitro-3-nonadeca-4,7,10,13-tetraenylpentanedioic acid?
The IUPAC name of 3-nitro-3-nonadeca-4,7,10,13-tetraenylpentanedioic acid (CID 72659024) is 3-nitro-3-nonadeca-4,7,10,13-tetraenylpentanedioic acid.
What is the SMILES notation for 3-nitro-3-nonadeca-4,7,10,13-tetraenylpentanedioic acid?
The canonical SMILES for 3-nitro-3-nonadeca-4,7,10,13-tetraenylpentanedioic acid is CCCCCC=CCC=CCC=CCC=CCCCC(CC(=O)O)(CC(=O)O)[N+](=O)[O-].
What is the InChIKey of 3-nitro-3-nonadeca-4,7,10,13-tetraenylpentanedioic acid?
The InChIKey is RMXAVJTWOTUHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(25(30)31,20-22(26)27)21-23(28)29/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 3-nitro-3-nonadeca-4,7,10,13-tetraenylpentanedioic acid?
3-nitro-3-nonadeca-4,7,10,13-tetraenylpentanedioic acid has a molecular weight of 435.56 g/mol, XLogP of 6.10, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-3-nonadeca-4,7,10,13-tetraenylpentanedioic acid is sourced from PubChem (CID 72659024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).