22-nitrodocosa-7,10,13,16,19-pentaenal

C22H33NO3 — CID 173492131

IUPAC22-nitrodocosa-7,10,13,16,19-pentaenal
SMILESO=CCCCCCC=CCC=CCC=CCC=CCC=CCC[N+](=O)[O-]
InChIInChI=1S/C22H33NO3/c24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23(25)26/h2-5,8-11,15,17,22H,1,6-7,12-14,16,18-21H2
InChIKeyGNHVQLWPBDCOCG-UHFFFAOYSA-N
MW359.51 g/mol
LogP6.14
Rot. Bonds17

About 22-nitrodocosa-7,10,13,16,19-pentaenal

22-nitrodocosa-7,10,13,16,19-pentaenal (PubChem CID 173492131) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is 22-nitrodocosa-7,10,13,16,19-pentaenal.

Molecular Properties

Compound Name22-nitrodocosa-7,10,13,16,19-pentaenal
PubChem CID173492131
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Name22-nitrodocosa-7,10,13,16,19-pentaenal
SMILESO=CCCCCCC=CCC=CCC=CCC=CCC=CCC[N+](=O)[O-]
InChIInChI=1S/C22H33NO3/c24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23(25)26/h2-5,8-11,15,17,22H,1,6-7,12-14,16,18-21H2
InChIKeyGNHVQLWPBDCOCG-UHFFFAOYSA-N
XLogP6.14
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.51
LogP ≤ 56.14
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

17-nitroheptadecanal
CID 173492180
22-nitrodocosa-7,10,13,16,19-pentaenoic acid
CID 87379642
(5E,8E,11E,14E)-1-nitroicosa-5,8,11,14-tetraene
CID 22344840
heptadeca-9,12-dienal
CID 76609850
(15Z,18Z)-tetracosa-15,18-dienal
CID 139535965
(3E,6E,9E,12E,15E,18E)-22-nitrodocosa-3,6,9,12,15,18-hexaene
CID 22344833
(9E,12E,15Z)-15-nitrooctadeca-9,12,15-trienal
CID 173492237
(7Z,10Z,13E,16Z)-13-nitrodocosa-7,10,13,16-tetraenal
CID 173492034
(7E,10E,13Z,16E)-13-nitrodocosa-7,10,13,16-tetraenal
CID 173492033
icosa-5,8,11,14-tetraenal
CID 54011823
triaconta-9,17,19-trienedial
CID 54176799
(9E,12E)-9-nitrooctadeca-9,12-dienal
CID 173492035

Frequently Asked Questions

What is the IUPAC name of 22-nitrodocosa-7,10,13,16,19-pentaenal?
The IUPAC name of 22-nitrodocosa-7,10,13,16,19-pentaenal (CID 173492131) is 22-nitrodocosa-7,10,13,16,19-pentaenal.
What is the SMILES notation for 22-nitrodocosa-7,10,13,16,19-pentaenal?
The canonical SMILES for 22-nitrodocosa-7,10,13,16,19-pentaenal is O=CCCCCCC=CCC=CCC=CCC=CCC=CCC[N+](=O)[O-].
What is the InChIKey of 22-nitrodocosa-7,10,13,16,19-pentaenal?
The InChIKey is GNHVQLWPBDCOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO3/c24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23(25)26/h2-5,8-11,15,17,22H,1,6-7,12-14,16,18-21H2.
What are the key properties of 22-nitrodocosa-7,10,13,16,19-pentaenal?
22-nitrodocosa-7,10,13,16,19-pentaenal has a molecular weight of 359.51 g/mol, XLogP of 6.14, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 22-nitrodocosa-7,10,13,16,19-pentaenal is sourced from PubChem (CID 173492131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).