(7E,10E,13Z,16E)-13-nitrodocosa-7,10,13,16-tetraenal

C22H35NO3 — CID 173492033

IUPAC(7E,10E,13Z,16E)-13-nitrodocosa-7,10,13,16-tetraenal
SMILESCCCCC/C=C/C/C=C(/C/C=C/C/C=C/CCCCCC=O)[N+](=O)[O-]
InChIInChI=1S/C22H35NO3/c1-2-3-4-5-10-13-16-19-22(23(25)26)20-17-14-11-8-6-7-9-12-15-18-21-24/h6,8,10,13-14,17,19,21H,2-5,7,9,11-12,15-16,18,20H2,1H3/b8-6+,13-10+,17-14+,22-19-
InChIKeyGNNWCPFRIRRPIR-OGUHMYBZSA-N
MW361.53 g/mol
LogP6.72
Rot. Bonds17

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

(7E,10E,13Z,16E)-13-nitrodocosa-7,10,13,16-tetraenal (PubChem CID 173492033) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is (7E,10E,13Z,16E)-13-nitrodocosa-7,10,13,16-tetraenal.

Molecular Properties

Compound Name(7E,10E,13Z,16E)-13-nitrodocosa-7,10,13,16-tetraenal
PubChem CID173492033
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC Name(7E,10E,13Z,16E)-13-nitrodocosa-7,10,13,16-tetraenal
SMILESCCCCC/C=C/C/C=C(/C/C=C/C/C=C/CCCCCC=O)[N+](=O)[O-]
InChIInChI=1S/C22H35NO3/c1-2-3-4-5-10-13-16-19-22(23(25)26)20-17-14-11-8-6-7-9-12-15-18-21-24/h6,8,10,13-14,17,19,21H,2-5,7,9,11-12,15-16,18,20H2,1H3/b8-6+,13-10+,17-14+,22-19-
InChIKeyGNNWCPFRIRRPIR-OGUHMYBZSA-N
XLogP6.72
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.53
LogP ≤ 56.72
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 (7E,10E,13Z,16E)-13-nitrodocosa-7,10,13,16-tetraenal with MolForge

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Related Compounds

(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,12E)-9-nitrooctadeca-9,12-dienal
CID 173492035
(4Z,7Z,10Z,13Z,16E)-16-nitrodocosa-4,7,10,13,16-pentaenal
CID 173492145
(6E,9Z,12Z)-10,13-dinitrooctadeca-6,9,12-trienal
CID 173492247
(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,12Z,15Z)-9-nitrooctadeca-9,12,15-trienal
CID 173492351
(9E,12E,15Z)-9,12-dinitrooctadeca-9,12,15-trienal
CID 173492206
(15Z,18Z)-tetracosa-15,18-dienal
CID 139535965

Frequently Asked Questions

What is the IUPAC name of (7E,10E,13Z,16E)-13-nitrodocosa-7,10,13,16-tetraenal?
The IUPAC name of (7E,10E,13Z,16E)-13-nitrodocosa-7,10,13,16-tetraenal (CID 173492033) is (7E,10E,13Z,16E)-13-nitrodocosa-7,10,13,16-tetraenal.
What is the SMILES notation for (7E,10E,13Z,16E)-13-nitrodocosa-7,10,13,16-tetraenal?
The canonical SMILES for (7E,10E,13Z,16E)-13-nitrodocosa-7,10,13,16-tetraenal is CCCCC/C=C/C/C=C(/C/C=C/C/C=C/CCCCCC=O)[N+](=O)[O-].
What is the InChIKey of (7E,10E,13Z,16E)-13-nitrodocosa-7,10,13,16-tetraenal?
The InChIKey is GNNWCPFRIRRPIR-OGUHMYBZSA-N. The full InChI is InChI=1S/C22H35NO3/c1-2-3-4-5-10-13-16-19-22(23(25)26)20-17-14-11-8-6-7-9-12-15-18-21-24/h6,8,10,13-14,17,19,21H,2-5,7,9,11-12,15-16,18,20H2,1H3/b8-6+,13-10+,17-14+,22-19-.
What are the key properties of (7E,10E,13Z,16E)-13-nitrodocosa-7,10,13,16-tetraenal?
(7E,10E,13Z,16E)-13-nitrodocosa-7,10,13,16-tetraenal has a molecular weight of 361.53 g/mol, XLogP of 6.72, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,10E,13Z,16E)-13-nitrodocosa-7,10,13,16-tetraenal is sourced from PubChem (CID 173492033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).