4-nitropentadeca-3,6,9,12-tetraenoic acid

C15H21NO4 — CID 123360889

IUPAC4-nitropentadeca-3,6,9,12-tetraenoic acid
SMILESCCC=CCC=CCC=CCC(=CCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C15H21NO4/c1-2-3-4-5-6-7-8-9-10-11-14(16(19)20)12-13-15(17)18/h3-4,6-7,9-10,12H,2,5,8,11,13H2,1H3,(H,17,18)
InChIKeyKTXDXUADPABZSR-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.87
Rot. Bonds10

About 4-nitropentadeca-3,6,9,12-tetraenoic acid

4-nitropentadeca-3,6,9,12-tetraenoic acid (PubChem CID 123360889) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-nitropentadeca-3,6,9,12-tetraenoic acid.

Molecular Properties

Compound Name4-nitropentadeca-3,6,9,12-tetraenoic acid
PubChem CID123360889
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name4-nitropentadeca-3,6,9,12-tetraenoic acid
SMILESCCC=CCC=CCC=CCC(=CCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C15H21NO4/c1-2-3-4-5-6-7-8-9-10-11-14(16(19)20)12-13-15(17)18/h3-4,6-7,9-10,12H,2,5,8,11,13H2,1H3,(H,17,18)
InChIKeyKTXDXUADPABZSR-UHFFFAOYSA-N
XLogP3.87
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-nitropentadeca-3,6,9,12-tetraenoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(Z)-4-nitrohex-3-enoic acid
CID 123431582
(4Z,7Z,10Z,13Z,16E,19Z)-17-nitrodocosa-4,7,10,13,16,19-hexaenal
CID 173492308
(4E,7Z,10E,13E,16E,19E)-7-nitrodocosa-4,7,10,13,16,19-hexaenal
CID 173492310
(4E,7Z)-4-nitrodeca-4,7-dienoic acid
CID 89285875
(3E,6E,9E,12E,15E)-octadeca-3,6,9,12,15-pentaenoic acid
CID 5312510
(9Z,12Z,15E)-15-nitrooctadeca-9,12,15-trienoic acid
CID 90092242
14-nitroicosa-5,8,11,14-tetraenoic acid
CID 75283120
(9E,12E,15Z)-15-nitrooctadeca-9,12,15-trienal
CID 173492237
3-[(9Z,12E,15Z)-9,15-dinitrooctadeca-9,12,15-trienyl]sulfanylpropanoic acid
CID 87276088
(9E,12E,15Z)-9,12-dinitrooctadeca-9,12,15-trienal
CID 173492206
(4Z,7Z,10Z,13Z,16E)-16-nitrodocosa-4,7,10,13,16-pentaenal
CID 173492145
(7E,10E,13Z,16E)-13-nitrodocosa-7,10,13,16-tetraenal
CID 173492033

Frequently Asked Questions

What is the IUPAC name of 4-nitropentadeca-3,6,9,12-tetraenoic acid?
The IUPAC name of 4-nitropentadeca-3,6,9,12-tetraenoic acid (CID 123360889) is 4-nitropentadeca-3,6,9,12-tetraenoic acid.
What is the SMILES notation for 4-nitropentadeca-3,6,9,12-tetraenoic acid?
The canonical SMILES for 4-nitropentadeca-3,6,9,12-tetraenoic acid is CCC=CCC=CCC=CCC(=CCC(=O)O)[N+](=O)[O-].
What is the InChIKey of 4-nitropentadeca-3,6,9,12-tetraenoic acid?
The InChIKey is KTXDXUADPABZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-2-3-4-5-6-7-8-9-10-11-14(16(19)20)12-13-15(17)18/h3-4,6-7,9-10,12H,2,5,8,11,13H2,1H3,(H,17,18).
What are the key properties of 4-nitropentadeca-3,6,9,12-tetraenoic acid?
4-nitropentadeca-3,6,9,12-tetraenoic acid has a molecular weight of 279.34 g/mol, XLogP of 3.87, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitropentadeca-3,6,9,12-tetraenoic acid is sourced from PubChem (CID 123360889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).