22-nitrodocosa-7,10,13,16,19-pentaenoic acid

C22H33NO4 — CID 87379642

IUPAC22-nitrodocosa-7,10,13,16,19-pentaenoic acid
SMILESO=C(O)CCCCCC=CCC=CCC=CCC=CCC=CCC[N+](=O)[O-]
InChIInChI=1S/C22H33NO4/c24-22(25)20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23(26)27/h2-5,8-11,15,17H,1,6-7,12-14,16,18-21H2,(H,24,25)
InChIKeyLNJOYCLBIOFVKN-UHFFFAOYSA-N
MW375.51 g/mol
LogP6.03
Rot. Bonds17

About 22-nitrodocosa-7,10,13,16,19-pentaenoic acid

22-nitrodocosa-7,10,13,16,19-pentaenoic acid (PubChem CID 87379642) has the molecular formula C22H33NO4 and a molecular weight of 375.51 g/mol. Its IUPAC name is 22-nitrodocosa-7,10,13,16,19-pentaenoic acid.

Molecular Properties

Compound Name22-nitrodocosa-7,10,13,16,19-pentaenoic acid
PubChem CID87379642
Molecular FormulaC22H33NO4
Molecular Weight375.51 g/mol
Exact Mass375.24
IUPAC Name22-nitrodocosa-7,10,13,16,19-pentaenoic acid
SMILESO=C(O)CCCCCC=CCC=CCC=CCC=CCC=CCC[N+](=O)[O-]
InChIInChI=1S/C22H33NO4/c24-22(25)20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23(26)27/h2-5,8-11,15,17H,1,6-7,12-14,16,18-21H2,(H,24,25)
InChIKeyLNJOYCLBIOFVKN-UHFFFAOYSA-N
XLogP6.03
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.51
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 22-nitrodocosa-7,10,13,16,19-pentaenoic 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

18-nitrooctadec-9-enoic acid
CID 87276089
(9Z,12Z)-henicosa-9,12-dienedioic acid
CID 88967017
tetradeca-5,8-dienedioic acid
CID 54091580
22-nitrodocosa-7,10,13,16,19-pentaenal
CID 173492131
(4Z)-hexadeca-4,7,10-trienedioic acid
CID 86752598
(9Z,33Z)-dotetraconta-9,33-dienedioic acid
CID 87211353
nonatriaconta-9,30-dienedioic acid
CID 151730999
(9Z,30Z)-nonatriaconta-9,30-dienedioic acid
CID 151731001
tetradec-6-enedioic acid
CID 151545129
(14E,17E)-28-hydroxyoctacosa-14,17-dienoic acid
CID 18981442
octacosa-20,23,26-trienoic acid
CID 169277364
(9Z,12Z,15Z)-18-hydroxyoctadeca-9,12,15-trienoic acid
CID 87227113

Frequently Asked Questions

What is the IUPAC name of 22-nitrodocosa-7,10,13,16,19-pentaenoic acid?
The IUPAC name of 22-nitrodocosa-7,10,13,16,19-pentaenoic acid (CID 87379642) is 22-nitrodocosa-7,10,13,16,19-pentaenoic acid.
What is the SMILES notation for 22-nitrodocosa-7,10,13,16,19-pentaenoic acid?
The canonical SMILES for 22-nitrodocosa-7,10,13,16,19-pentaenoic acid is O=C(O)CCCCCC=CCC=CCC=CCC=CCC=CCC[N+](=O)[O-].
What is the InChIKey of 22-nitrodocosa-7,10,13,16,19-pentaenoic acid?
The InChIKey is LNJOYCLBIOFVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO4/c24-22(25)20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23(26)27/h2-5,8-11,15,17H,1,6-7,12-14,16,18-21H2,(H,24,25).
What are the key properties of 22-nitrodocosa-7,10,13,16,19-pentaenoic acid?
22-nitrodocosa-7,10,13,16,19-pentaenoic acid has a molecular weight of 375.51 g/mol, XLogP of 6.03, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 22-nitrodocosa-7,10,13,16,19-pentaenoic acid is sourced from PubChem (CID 87379642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).