(4Z,7Z,10Z,13Z,16E)-16-nitrodocosa-4,7,10,13,16-pentaenal

C22H33NO3 — CID 173492145

IUPAC(4Z,7Z,10Z,13Z,16E)-16-nitrodocosa-4,7,10,13,16-pentaenal
SMILESCCCCC/C=C(\C/C=C\C/C=C\C/C=C\C/C=C\CCC=O)[N+](=O)[O-]
InChIInChI=1S/C22H33NO3/c1-2-3-4-16-19-22(23(25)26)20-17-14-12-10-8-6-5-7-9-11-13-15-18-21-24/h5,7-8,10-11,13-14,17,19,21H,2-4,6,9,12,15-16,18,20H2,1H3/b7-5-,10-8-,13-11-,17-14-,22-19+
InChIKeyKAVIWMKIKVVJTP-MBGIBBHJSA-N
MW359.51 g/mol
LogP6.49
Rot. Bonds16

About (4Z,7Z,10Z,13Z,16E)-16-nitrodocosa-4,7,10,13,16-pentaenal

(4Z,7Z,10Z,13Z,16E)-16-nitrodocosa-4,7,10,13,16-pentaenal (PubChem CID 173492145) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is (4Z,7Z,10Z,13Z,16E)-16-nitrodocosa-4,7,10,13,16-pentaenal.

Molecular Properties

Compound Name(4Z,7Z,10Z,13Z,16E)-16-nitrodocosa-4,7,10,13,16-pentaenal
PubChem CID173492145
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Name(4Z,7Z,10Z,13Z,16E)-16-nitrodocosa-4,7,10,13,16-pentaenal
SMILESCCCCC/C=C(\C/C=C\C/C=C\C/C=C\C/C=C\CCC=O)[N+](=O)[O-]
InChIInChI=1S/C22H33NO3/c1-2-3-4-16-19-22(23(25)26)20-17-14-12-10-8-6-5-7-9-11-13-15-18-21-24/h5,7-8,10-11,13-14,17,19,21H,2-4,6,9,12,15-16,18,20H2,1H3/b7-5-,10-8-,13-11-,17-14-,22-19+
InChIKeyKAVIWMKIKVVJTP-MBGIBBHJSA-N
XLogP6.49
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.51
LogP ≤ 56.49
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'}

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Related Compounds

(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
(6Z,9Z,12E)-7,10-dinitrooctadeca-6,9,12-trienal
CID 173492098
(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
14-nitroicosa-5,8,11,14-tetraenoic acid
CID 75283120
(9E,12E,15Z)-15-nitrooctadeca-9,12,15-trienal
CID 173492237
(6E,9Z,12Z)-10,13-dinitrooctadeca-6,9,12-trienal
CID 173492247
(9E,12E)-10,13-dinitrooctadeca-9,12-dienal
CID 173492327
(9E,12E)-9-nitrooctadeca-9,12-dienal
CID 173492035
(Z)-10-nitroicos-9-enal
CID 89267084
2-(12-nitrooctadeca-9,12-dienylsulfinyl)acetic acid
CID 75952237

Frequently Asked Questions

What is the IUPAC name of (4Z,7Z,10Z,13Z,16E)-16-nitrodocosa-4,7,10,13,16-pentaenal?
The IUPAC name of (4Z,7Z,10Z,13Z,16E)-16-nitrodocosa-4,7,10,13,16-pentaenal (CID 173492145) is (4Z,7Z,10Z,13Z,16E)-16-nitrodocosa-4,7,10,13,16-pentaenal.
What is the SMILES notation for (4Z,7Z,10Z,13Z,16E)-16-nitrodocosa-4,7,10,13,16-pentaenal?
The canonical SMILES for (4Z,7Z,10Z,13Z,16E)-16-nitrodocosa-4,7,10,13,16-pentaenal is CCCCC/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)-16-nitrodocosa-4,7,10,13,16-pentaenal?
The InChIKey is KAVIWMKIKVVJTP-MBGIBBHJSA-N. The full InChI is InChI=1S/C22H33NO3/c1-2-3-4-16-19-22(23(25)26)20-17-14-12-10-8-6-5-7-9-11-13-15-18-21-24/h5,7-8,10-11,13-14,17,19,21H,2-4,6,9,12,15-16,18,20H2,1H3/b7-5-,10-8-,13-11-,17-14-,22-19+.
What are the key properties of (4Z,7Z,10Z,13Z,16E)-16-nitrodocosa-4,7,10,13,16-pentaenal?
(4Z,7Z,10Z,13Z,16E)-16-nitrodocosa-4,7,10,13,16-pentaenal has a molecular weight of 359.51 g/mol, XLogP of 6.49, 16 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)-16-nitrodocosa-4,7,10,13,16-pentaenal is sourced from PubChem (CID 173492145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).