(6Z,9Z,12E)-7,10-dinitrooctadeca-6,9,12-trienal

C18H28N2O5 — CID 173492098

IUPAC(6Z,9Z,12E)-7,10-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/c1-2-3-4-5-6-9-12-17(19(22)23)14-15-18(20(24)25)13-10-7-8-11-16-21/h6,9,13-14,16H,2-5,7-8,10-12,15H2,1H3/b9-6+,17-14-,18-13-
InChIKeyLKOATZHKIDZFDB-BYKHLUJRSA-N
MW352.43 g/mol
LogP4.98
Rot. Bonds15

About (6Z,9Z,12E)-7,10-dinitrooctadeca-6,9,12-trienal

(6Z,9Z,12E)-7,10-dinitrooctadeca-6,9,12-trienal (PubChem CID 173492098) has the molecular formula C18H28N2O5 and a molecular weight of 352.43 g/mol. Its IUPAC name is (6Z,9Z,12E)-7,10-dinitrooctadeca-6,9,12-trienal.

Molecular Properties

Compound Name(6Z,9Z,12E)-7,10-dinitrooctadeca-6,9,12-trienal
PubChem CID173492098
Molecular FormulaC18H28N2O5
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC Name(6Z,9Z,12E)-7,10-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/c1-2-3-4-5-6-9-12-17(19(22)23)14-15-18(20(24)25)13-10-7-8-11-16-21/h6,9,13-14,16H,2-5,7-8,10-12,15H2,1H3/b9-6+,17-14-,18-13-
InChIKeyLKOATZHKIDZFDB-BYKHLUJRSA-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 (6Z,9Z,12E)-7,10-dinitrooctadeca-6,9,12-trienal with MolForge

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Related Compounds

(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
(7Z,10Z,13E,16Z)-13-nitrodocosa-7,10,13,16-tetraenal
CID 173492034
(9E,12E)-10,13-dinitrooctadeca-9,12-dienal
CID 173492327
(6E,9Z,12Z)-10,13-dinitrooctadeca-6,9,12-trienal
CID 173492247
(9E,12E,15Z)-15-nitrooctadeca-9,12,15-trienal
CID 173492237
(Z)-10-nitroicos-9-enal
CID 89267084
14-nitroicosa-5,8,11,14-tetraenoic acid
CID 75283120
(9E,12E)-9-nitrooctadeca-9,12-dienal
CID 173492035
2-(12-nitrooctadeca-9,12-dienylsulfinyl)acetic acid
CID 75952237
(6E,12E)-octadeca-6,12-dienal
CID 10220937
(9E,12E,15Z)-9,12-dinitrooctadeca-9,12,15-trienal
CID 173492206

Frequently Asked Questions

What is the IUPAC name of (6Z,9Z,12E)-7,10-dinitrooctadeca-6,9,12-trienal?
The IUPAC name of (6Z,9Z,12E)-7,10-dinitrooctadeca-6,9,12-trienal (CID 173492098) is (6Z,9Z,12E)-7,10-dinitrooctadeca-6,9,12-trienal.
What is the SMILES notation for (6Z,9Z,12E)-7,10-dinitrooctadeca-6,9,12-trienal?
The canonical SMILES for (6Z,9Z,12E)-7,10-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 (6Z,9Z,12E)-7,10-dinitrooctadeca-6,9,12-trienal?
The InChIKey is LKOATZHKIDZFDB-BYKHLUJRSA-N. The full InChI is InChI=1S/C18H28N2O5/c1-2-3-4-5-6-9-12-17(19(22)23)14-15-18(20(24)25)13-10-7-8-11-16-21/h6,9,13-14,16H,2-5,7-8,10-12,15H2,1H3/b9-6+,17-14-,18-13-.
What are the key properties of (6Z,9Z,12E)-7,10-dinitrooctadeca-6,9,12-trienal?
(6Z,9Z,12E)-7,10-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 (6Z,9Z,12E)-7,10-dinitrooctadeca-6,9,12-trienal is sourced from PubChem (CID 173492098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).