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

C25H39NO6 — CID 72505842

IUPAC3-nitro-3-nonadeca-4,7,10,13-tetraenylhexanedioic acid
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(CCC(=O)O)(CC(=O)O)[N+](=O)[O-]
InChIInChI=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)
InChIKeyJPVZTXGBBMHBPJ-UHFFFAOYSA-N
MW449.59 g/mol
LogP6.49
Rot. Bonds20

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

3-nitro-3-nonadeca-4,7,10,13-tetraenylhexanedioic acid (PubChem CID 72505842) has the molecular formula C25H39NO6 and a molecular weight of 449.59 g/mol. Its IUPAC name is 3-nitro-3-nonadeca-4,7,10,13-tetraenylhexanedioic acid.

Molecular Properties

Compound Name3-nitro-3-nonadeca-4,7,10,13-tetraenylhexanedioic acid
PubChem CID72505842
Molecular FormulaC25H39NO6
Molecular Weight449.59 g/mol
Exact Mass449.28
IUPAC Name3-nitro-3-nonadeca-4,7,10,13-tetraenylhexanedioic acid
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(CCC(=O)O)(CC(=O)O)[N+](=O)[O-]
InChIInChI=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)
InChIKeyJPVZTXGBBMHBPJ-UHFFFAOYSA-N
XLogP6.49
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.59
LogP ≤ 56.49
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-nitro-3-nonadeca-4,7,10,13-tetraenylhexanedioic acid?
The IUPAC name of 3-nitro-3-nonadeca-4,7,10,13-tetraenylhexanedioic acid (CID 72505842) is 3-nitro-3-nonadeca-4,7,10,13-tetraenylhexanedioic acid.
What is the SMILES notation for 3-nitro-3-nonadeca-4,7,10,13-tetraenylhexanedioic acid?
The canonical SMILES for 3-nitro-3-nonadeca-4,7,10,13-tetraenylhexanedioic acid is CCCCCC=CCC=CCC=CCC=CCCCC(CCC(=O)O)(CC(=O)O)[N+](=O)[O-].
What is the InChIKey of 3-nitro-3-nonadeca-4,7,10,13-tetraenylhexanedioic acid?
The InChIKey is JPVZTXGBBMHBPJ-UHFFFAOYSA-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).
What are the key properties of 3-nitro-3-nonadeca-4,7,10,13-tetraenylhexanedioic acid?
3-nitro-3-nonadeca-4,7,10,13-tetraenylhexanedioic 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-nonadeca-4,7,10,13-tetraenylhexanedioic acid is sourced from PubChem (CID 72505842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).