(4Z,7Z,10Z,13Z,16E,19Z)-17-nitrodocosa-4,7,10,13,16,19-hexaenal

C22H31NO3 — CID 173492308

IUPAC(4Z,7Z,10Z,13Z,16E,19Z)-17-nitrodocosa-4,7,10,13,16,19-hexaenal
SMILESCC/C=C\C/C(=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC=O)[N+](=O)[O-]
InChIInChI=1S/C22H31NO3/c1-2-3-16-19-22(23(25)26)20-17-14-12-10-8-6-4-5-7-9-11-13-15-18-21-24/h3,5-8,11-14,16,20-21H,2,4,9-10,15,17-19H2,1H3/b7-5-,8-6-,13-11-,14-12-,16-3-,22-20+
InChIKeyYHXIOQUNZWOLIO-QZOHAOHNSA-N
MW357.49 g/mol
LogP6.27
Rot. Bonds15

About (4Z,7Z,10Z,13Z,16E,19Z)-17-nitrodocosa-4,7,10,13,16,19-hexaenal

(4Z,7Z,10Z,13Z,16E,19Z)-17-nitrodocosa-4,7,10,13,16,19-hexaenal (PubChem CID 173492308) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is (4Z,7Z,10Z,13Z,16E,19Z)-17-nitrodocosa-4,7,10,13,16,19-hexaenal.

Molecular Properties

Compound Name(4Z,7Z,10Z,13Z,16E,19Z)-17-nitrodocosa-4,7,10,13,16,19-hexaenal
PubChem CID173492308
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name(4Z,7Z,10Z,13Z,16E,19Z)-17-nitrodocosa-4,7,10,13,16,19-hexaenal
SMILESCC/C=C\C/C(=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC=O)[N+](=O)[O-]
InChIInChI=1S/C22H31NO3/c1-2-3-16-19-22(23(25)26)20-17-14-12-10-8-6-4-5-7-9-11-13-15-18-21-24/h3,5-8,11-14,16,20-21H,2,4,9-10,15,17-19H2,1H3/b7-5-,8-6-,13-11-,14-12-,16-3-,22-20+
InChIKeyYHXIOQUNZWOLIO-QZOHAOHNSA-N
XLogP6.27
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.49
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4Z,7Z,10Z,13Z,16E,19Z)-17-nitrodocosa-4,7,10,13,16,19-hexaenal with MolForge

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Related Compounds

(4E,7Z,10E,13E,16E,19E)-7-nitrodocosa-4,7,10,13,16,19-hexaenal
CID 173492310
(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,15Z)-15-nitrooctadeca-9,12,15-trienal
CID 173492237
(9E,12Z,15Z)-9-nitrooctadeca-9,12,15-trienal
CID 173492351
(9E,12E,15Z)-9,12-dinitrooctadeca-9,12,15-trienal
CID 173492206
4-nitropentadeca-3,6,9,12-tetraenoic acid
CID 123360889
docosa-4,8,12,15,19-pentaenal
CID 54481142
(4E,7Z)-4-nitrodeca-4,7-dienoic acid
CID 89285875
(6E,9Z,12Z)-10,13-dinitrooctadeca-6,9,12-trienal
CID 173492247
(6Z,9Z,12E)-7,10-dinitrooctadeca-6,9,12-trienal
CID 173492098

Frequently Asked Questions

What is the IUPAC name of (4Z,7Z,10Z,13Z,16E,19Z)-17-nitrodocosa-4,7,10,13,16,19-hexaenal?
The IUPAC name of (4Z,7Z,10Z,13Z,16E,19Z)-17-nitrodocosa-4,7,10,13,16,19-hexaenal (CID 173492308) is (4Z,7Z,10Z,13Z,16E,19Z)-17-nitrodocosa-4,7,10,13,16,19-hexaenal.
What is the SMILES notation for (4Z,7Z,10Z,13Z,16E,19Z)-17-nitrodocosa-4,7,10,13,16,19-hexaenal?
The canonical SMILES for (4Z,7Z,10Z,13Z,16E,19Z)-17-nitrodocosa-4,7,10,13,16,19-hexaenal is CC/C=C\C/C(=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC=O)[N+](=O)[O-].
What is the InChIKey of (4Z,7Z,10Z,13Z,16E,19Z)-17-nitrodocosa-4,7,10,13,16,19-hexaenal?
The InChIKey is YHXIOQUNZWOLIO-QZOHAOHNSA-N. The full InChI is InChI=1S/C22H31NO3/c1-2-3-16-19-22(23(25)26)20-17-14-12-10-8-6-4-5-7-9-11-13-15-18-21-24/h3,5-8,11-14,16,20-21H,2,4,9-10,15,17-19H2,1H3/b7-5-,8-6-,13-11-,14-12-,16-3-,22-20+.
What are the key properties of (4Z,7Z,10Z,13Z,16E,19Z)-17-nitrodocosa-4,7,10,13,16,19-hexaenal?
(4Z,7Z,10Z,13Z,16E,19Z)-17-nitrodocosa-4,7,10,13,16,19-hexaenal has a molecular weight of 357.49 g/mol, XLogP of 6.27, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,7Z,10Z,13Z,16E,19Z)-17-nitrodocosa-4,7,10,13,16,19-hexaenal is sourced from PubChem (CID 173492308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).