(6E,9Z,12Z)-10,13-dinitrooctadeca-6,9,12-trienal

C18H28N2O5 — CID 173492247

IUPAC(6E,9Z,12Z)-10,13-dinitrooctadeca-6,9,12-trienal
SMILESCCCCC/C(=C/C/C(=C/C/C=C/CCCCC=O)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C18H28N2O5/c1-2-3-9-12-17(19(22)23)14-15-18(20(24)25)13-10-7-5-4-6-8-11-16-21/h5,7,13-14,16H,2-4,6,8-12,15H2,1H3/b7-5+,17-14-,18-13-
InChIKeyILJFGLSVCHGOQU-GMGVJQPZSA-N
MW352.43 g/mol
LogP4.98
Rot. Bonds15

About (6E,9Z,12Z)-10,13-dinitrooctadeca-6,9,12-trienal

(6E,9Z,12Z)-10,13-dinitrooctadeca-6,9,12-trienal (PubChem CID 173492247) has the molecular formula C18H28N2O5 and a molecular weight of 352.43 g/mol. Its IUPAC name is (6E,9Z,12Z)-10,13-dinitrooctadeca-6,9,12-trienal.

Molecular Properties

Compound Name(6E,9Z,12Z)-10,13-dinitrooctadeca-6,9,12-trienal
PubChem CID173492247
Molecular FormulaC18H28N2O5
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC Name(6E,9Z,12Z)-10,13-dinitrooctadeca-6,9,12-trienal
SMILESCCCCC/C(=C/C/C(=C/C/C=C/CCCCC=O)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C18H28N2O5/c1-2-3-9-12-17(19(22)23)14-15-18(20(24)25)13-10-7-5-4-6-8-11-16-21/h5,7,13-14,16H,2-4,6,8-12,15H2,1H3/b7-5+,17-14-,18-13-
InChIKeyILJFGLSVCHGOQU-GMGVJQPZSA-N
XLogP4.98
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (6E,9Z,12Z)-10,13-dinitrooctadeca-6,9,12-trienal 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

(9E,12E)-9-nitrooctadeca-9,12-dienal
CID 173492035
(7E,10E,13Z,16E)-13-nitrodocosa-7,10,13,16-tetraenal
CID 173492033
(7Z,10Z,13E,16Z)-13-nitrodocosa-7,10,13,16-tetraenal
CID 173492034
(9E,12E)-10,13-dinitrooctadeca-9,12-dienal
CID 173492327
(6Z,9Z,12E)-7,10-dinitrooctadeca-6,9,12-trienal
CID 173492098
(9E,12Z,15Z)-9-nitrooctadeca-9,12,15-trienal
CID 173492351
(Z)-10-nitroicos-9-enal
CID 89267084
(4Z,7Z,10Z,13Z,16E)-16-nitrodocosa-4,7,10,13,16-pentaenal
CID 173492145
(9E,12E,15Z)-15-nitrooctadeca-9,12,15-trienal
CID 173492237
3-nitrododeca-3,6-dienoic acid
CID 123592248
(5Z,8Z,14Z)-15-hydroxy-14-nitroicosa-5,8,14-trienal
CID 173492389
6-nitroundec-5-ene
CID 543366

Frequently Asked Questions

What is the IUPAC name of (6E,9Z,12Z)-10,13-dinitrooctadeca-6,9,12-trienal?
The IUPAC name of (6E,9Z,12Z)-10,13-dinitrooctadeca-6,9,12-trienal (CID 173492247) is (6E,9Z,12Z)-10,13-dinitrooctadeca-6,9,12-trienal.
What is the SMILES notation for (6E,9Z,12Z)-10,13-dinitrooctadeca-6,9,12-trienal?
The canonical SMILES for (6E,9Z,12Z)-10,13-dinitrooctadeca-6,9,12-trienal is CCCCC/C(=C/C/C(=C/C/C=C/CCCCC=O)[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of (6E,9Z,12Z)-10,13-dinitrooctadeca-6,9,12-trienal?
The InChIKey is ILJFGLSVCHGOQU-GMGVJQPZSA-N. The full InChI is InChI=1S/C18H28N2O5/c1-2-3-9-12-17(19(22)23)14-15-18(20(24)25)13-10-7-5-4-6-8-11-16-21/h5,7,13-14,16H,2-4,6,8-12,15H2,1H3/b7-5+,17-14-,18-13-.
What are the key properties of (6E,9Z,12Z)-10,13-dinitrooctadeca-6,9,12-trienal?
(6E,9Z,12Z)-10,13-dinitrooctadeca-6,9,12-trienal has a molecular weight of 352.43 g/mol, XLogP of 4.98, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,9Z,12Z)-10,13-dinitrooctadeca-6,9,12-trienal is sourced from PubChem (CID 173492247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).