methyl 4-nitrotricosa-8,11,14,17-tetraenoate

C24H39NO4 — CID 90703391

IUPACmethyl 4-nitrotricosa-8,11,14,17-tetraenoate
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(CCC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C24H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25(27)28)21-22-24(26)29-2/h7-8,10-11,13-14,16-17,23H,3-6,9,12,15,18-22H2,1-2H3
InChIKeyPBQTUYWEWGQBCI-UHFFFAOYSA-N
MW405.58 g/mol
LogP6.73
Rot. Bonds18

About methyl 4-nitrotricosa-8,11,14,17-tetraenoate

methyl 4-nitrotricosa-8,11,14,17-tetraenoate (PubChem CID 90703391) has the molecular formula C24H39NO4 and a molecular weight of 405.58 g/mol. Its IUPAC name is methyl 4-nitrotricosa-8,11,14,17-tetraenoate.

Molecular Properties

Compound Namemethyl 4-nitrotricosa-8,11,14,17-tetraenoate
PubChem CID90703391
Molecular FormulaC24H39NO4
Molecular Weight405.58 g/mol
Exact Mass405.29
IUPAC Namemethyl 4-nitrotricosa-8,11,14,17-tetraenoate
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(CCC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C24H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25(27)28)21-22-24(26)29-2/h7-8,10-11,13-14,16-17,23H,3-6,9,12,15,18-22H2,1-2H3
InChIKeyPBQTUYWEWGQBCI-UHFFFAOYSA-N
XLogP6.73
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 56.73
H-Bond Donors ≤ 50
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 methyl 4-nitrotricosa-8,11,14,17-tetraenoate 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 methyl 4-nitrotricosa-8,11,14,17-tetraenoate?
The IUPAC name of methyl 4-nitrotricosa-8,11,14,17-tetraenoate (CID 90703391) is methyl 4-nitrotricosa-8,11,14,17-tetraenoate.
What is the SMILES notation for methyl 4-nitrotricosa-8,11,14,17-tetraenoate?
The canonical SMILES for methyl 4-nitrotricosa-8,11,14,17-tetraenoate is CCCCCC=CCC=CCC=CCC=CCCCC(CCC(=O)OC)[N+](=O)[O-].
What is the InChIKey of methyl 4-nitrotricosa-8,11,14,17-tetraenoate?
The InChIKey is PBQTUYWEWGQBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25(27)28)21-22-24(26)29-2/h7-8,10-11,13-14,16-17,23H,3-6,9,12,15,18-22H2,1-2H3.
What are the key properties of methyl 4-nitrotricosa-8,11,14,17-tetraenoate?
methyl 4-nitrotricosa-8,11,14,17-tetraenoate has a molecular weight of 405.58 g/mol, XLogP of 6.73, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-nitrotricosa-8,11,14,17-tetraenoate is sourced from PubChem (CID 90703391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).