(9Z,12Z,15E)-15-nitrooctadeca-9,12,15-trienoic acid

C18H29NO4 — CID 90092242

IUPAC(9Z,12Z,15E)-15-nitrooctadeca-9,12,15-trienoic acid
SMILESCC/C=C(\C/C=C\C/C=C\CCCCCCCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C18H29NO4/c1-2-14-17(19(22)23)15-12-10-8-6-4-3-5-7-9-11-13-16-18(20)21/h4,6,10,12,14H,2-3,5,7-9,11,13,15-16H2,1H3,(H,20,21)/b6-4-,12-10-,17-14+
InChIKeyRRCUDWCPORMMDJ-XDHUAGTDSA-N
MW323.43 g/mol
LogP5.26
Rot. Bonds14

About (9Z,12Z,15E)-15-nitrooctadeca-9,12,15-trienoic acid

(9Z,12Z,15E)-15-nitrooctadeca-9,12,15-trienoic acid (PubChem CID 90092242) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is (9Z,12Z,15E)-15-nitrooctadeca-9,12,15-trienoic acid.

Molecular Properties

Compound Name(9Z,12Z,15E)-15-nitrooctadeca-9,12,15-trienoic acid
PubChem CID90092242
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name(9Z,12Z,15E)-15-nitrooctadeca-9,12,15-trienoic acid
SMILESCC/C=C(\C/C=C\C/C=C\CCCCCCCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C18H29NO4/c1-2-14-17(19(22)23)15-12-10-8-6-4-3-5-7-9-11-13-16-18(20)21/h4,6,10,12,14H,2-3,5,7-9,11,13,15-16H2,1H3,(H,20,21)/b6-4-,12-10-,17-14+
InChIKeyRRCUDWCPORMMDJ-XDHUAGTDSA-N
XLogP5.26
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.43
LogP ≤ 55.26
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 (9Z,12Z,15E)-15-nitrooctadeca-9,12,15-trienoic acid with MolForge

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Related Compounds

14-nitroicosa-5,8,11,14-tetraenoic acid
CID 75283120
(9E,12E,15Z)-15-nitrooctadeca-9,12,15-trienal
CID 173492237
9-nitrododeca-6,9-dienethioic S-acid
CID 75951689
3-[(9Z,12E,15Z)-9,15-dinitrooctadeca-9,12,15-trienyl]sulfanylpropanoic acid
CID 87276088
(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoic acid
CID 165203838
icosa-8,14,17-trienoic acid
CID 54189424
octacosa-10,13,16,19,22,25-hexaenoic acid
CID 75955160
henicosa-15,18-dienoic acid
CID 169277369
(12Z,15Z)-octadeca-12,15-dienoic acid
CID 5312453
(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoic acid
CID 52921814
(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoic acid
CID 14753668
(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18,21-pentaenoic acid
CID 87220855

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z,15E)-15-nitrooctadeca-9,12,15-trienoic acid?
The IUPAC name of (9Z,12Z,15E)-15-nitrooctadeca-9,12,15-trienoic acid (CID 90092242) is (9Z,12Z,15E)-15-nitrooctadeca-9,12,15-trienoic acid.
What is the SMILES notation for (9Z,12Z,15E)-15-nitrooctadeca-9,12,15-trienoic acid?
The canonical SMILES for (9Z,12Z,15E)-15-nitrooctadeca-9,12,15-trienoic acid is CC/C=C(\C/C=C\C/C=C\CCCCCCCC(=O)O)[N+](=O)[O-].
What is the InChIKey of (9Z,12Z,15E)-15-nitrooctadeca-9,12,15-trienoic acid?
The InChIKey is RRCUDWCPORMMDJ-XDHUAGTDSA-N. The full InChI is InChI=1S/C18H29NO4/c1-2-14-17(19(22)23)15-12-10-8-6-4-3-5-7-9-11-13-16-18(20)21/h4,6,10,12,14H,2-3,5,7-9,11,13,15-16H2,1H3,(H,20,21)/b6-4-,12-10-,17-14+.
What are the key properties of (9Z,12Z,15E)-15-nitrooctadeca-9,12,15-trienoic acid?
(9Z,12Z,15E)-15-nitrooctadeca-9,12,15-trienoic acid has a molecular weight of 323.43 g/mol, XLogP of 5.26, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z,15E)-15-nitrooctadeca-9,12,15-trienoic acid is sourced from PubChem (CID 90092242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).