(9E,12E,15Z)-9,12-dinitrooctadeca-9,12,15-trienal

C18H28N2O5 — CID 173492206

IUPAC(9E,12E,15Z)-9,12-dinitrooctadeca-9,12,15-trienal
SMILESCC/C=C\C/C=C(\C/C=C(\CCCCCCCC=O)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C18H28N2O5/c1-2-3-4-9-12-17(19(22)23)14-15-18(20(24)25)13-10-7-5-6-8-11-16-21/h3-4,12,15-16H,2,5-11,13-14H2,1H3/b4-3-,17-12+,18-15+
InChIKeyFASVLMJGIVYOGA-ZVWZPBNQSA-N
MW352.43 g/mol
LogP4.98
Rot. Bonds15

About (9E,12E,15Z)-9,12-dinitrooctadeca-9,12,15-trienal

(9E,12E,15Z)-9,12-dinitrooctadeca-9,12,15-trienal (PubChem CID 173492206) has the molecular formula C18H28N2O5 and a molecular weight of 352.43 g/mol. Its IUPAC name is (9E,12E,15Z)-9,12-dinitrooctadeca-9,12,15-trienal.

Molecular Properties

Compound Name(9E,12E,15Z)-9,12-dinitrooctadeca-9,12,15-trienal
PubChem CID173492206
Molecular FormulaC18H28N2O5
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC Name(9E,12E,15Z)-9,12-dinitrooctadeca-9,12,15-trienal
SMILESCC/C=C\C/C=C(\C/C=C(\CCCCCCCC=O)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C18H28N2O5/c1-2-3-4-9-12-17(19(22)23)14-15-18(20(24)25)13-10-7-5-6-8-11-16-21/h3-4,12,15-16H,2,5-11,13-14H2,1H3/b4-3-,17-12+,18-15+
InChIKeyFASVLMJGIVYOGA-ZVWZPBNQSA-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'}

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Related Compounds

(9E,12Z,15Z)-9-nitrooctadeca-9,12,15-trienal
CID 173492351
(6E,9Z,12Z)-10,13-dinitrooctadeca-6,9,12-trienal
CID 173492247
(9E,12E)-9-nitrooctadeca-9,12-dienal
CID 173492035
(9E,12E)-10,13-dinitrooctadeca-9,12-dienal
CID 173492327
(4Z,7Z,10Z,13Z,16E,19Z)-17-nitrodocosa-4,7,10,13,16,19-hexaenal
CID 173492308
(4E,7Z,10E,13E,16E,19E)-7-nitrodocosa-4,7,10,13,16,19-hexaenal
CID 173492310
(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,15Z)-15-nitrooctadeca-9,12,15-trienal
CID 173492237
(Z)-10-nitroicos-9-enal
CID 89267084
(4E,7Z)-4-nitrodeca-4,7-dienoic acid
CID 89285875
(6Z,9Z,12E)-7,10-dinitrooctadeca-6,9,12-trienal
CID 173492098

Frequently Asked Questions

What is the IUPAC name of (9E,12E,15Z)-9,12-dinitrooctadeca-9,12,15-trienal?
The IUPAC name of (9E,12E,15Z)-9,12-dinitrooctadeca-9,12,15-trienal (CID 173492206) is (9E,12E,15Z)-9,12-dinitrooctadeca-9,12,15-trienal.
What is the SMILES notation for (9E,12E,15Z)-9,12-dinitrooctadeca-9,12,15-trienal?
The canonical SMILES for (9E,12E,15Z)-9,12-dinitrooctadeca-9,12,15-trienal is CC/C=C\C/C=C(\C/C=C(\CCCCCCCC=O)[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of (9E,12E,15Z)-9,12-dinitrooctadeca-9,12,15-trienal?
The InChIKey is FASVLMJGIVYOGA-ZVWZPBNQSA-N. The full InChI is InChI=1S/C18H28N2O5/c1-2-3-4-9-12-17(19(22)23)14-15-18(20(24)25)13-10-7-5-6-8-11-16-21/h3-4,12,15-16H,2,5-11,13-14H2,1H3/b4-3-,17-12+,18-15+.
What are the key properties of (9E,12E,15Z)-9,12-dinitrooctadeca-9,12,15-trienal?
(9E,12E,15Z)-9,12-dinitrooctadeca-9,12,15-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 (9E,12E,15Z)-9,12-dinitrooctadeca-9,12,15-trienal is sourced from PubChem (CID 173492206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).