2,2-dinitrodocosa-4,7,10,13,16-pentaenal

C22H32N2O5 — CID 173492286

IUPAC2,2-dinitrodocosa-4,7,10,13,16-pentaenal
SMILESCCCCCC=CCC=CCC=CCC=CCC=CCC(C=O)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C22H32N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(21-25,23(26)27)24(28)29/h6-7,9-10,12-13,15-16,18-19,21H,2-5,8,11,14,17,20H2,1H3
InChIKeyMZMWYYAJJAOQSL-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.75
Rot. Bonds17

About 2,2-dinitrodocosa-4,7,10,13,16-pentaenal

2,2-dinitrodocosa-4,7,10,13,16-pentaenal (PubChem CID 173492286) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is 2,2-dinitrodocosa-4,7,10,13,16-pentaenal.

Molecular Properties

Compound Name2,2-dinitrodocosa-4,7,10,13,16-pentaenal
PubChem CID173492286
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Name2,2-dinitrodocosa-4,7,10,13,16-pentaenal
SMILESCCCCCC=CCC=CCC=CCC=CCC=CCC(C=O)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C22H32N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(21-25,23(26)27)24(28)29/h6-7,9-10,12-13,15-16,18-19,21H,2-5,8,11,14,17,20H2,1H3
InChIKeyMZMWYYAJJAOQSL-UHFFFAOYSA-N
XLogP5.75
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.75
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(5E,8E,11E,14E)-1-nitroicosa-5,8,11,14-tetraene
CID 22344840
(6Z,9Z)-nonadeca-6,9-diene
CID 14701065
hexatriaconta-6,9,12,24,27,30-hexaene
CID 54437867
(5E,8E)-tetradeca-5,8-diene
CID 13430684
heptadeca-5,8,11-triene
CID 54101473
(6Z,9Z)-pentacosa-6,9-diene
CID 56936115
(15Z,18Z)-tetracosa-15,18-dienal
CID 139535965
icosa-5,8,11,14-tetraenal
CID 54011823
(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
tetradec-3-enal
CID 57184659
(4Z,7Z)-hexadeca-4,7-diene
CID 140664011

Frequently Asked Questions

What is the IUPAC name of 2,2-dinitrodocosa-4,7,10,13,16-pentaenal?
The IUPAC name of 2,2-dinitrodocosa-4,7,10,13,16-pentaenal (CID 173492286) is 2,2-dinitrodocosa-4,7,10,13,16-pentaenal.
What is the SMILES notation for 2,2-dinitrodocosa-4,7,10,13,16-pentaenal?
The canonical SMILES for 2,2-dinitrodocosa-4,7,10,13,16-pentaenal is CCCCCC=CCC=CCC=CCC=CCC=CCC(C=O)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2,2-dinitrodocosa-4,7,10,13,16-pentaenal?
The InChIKey is MZMWYYAJJAOQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(21-25,23(26)27)24(28)29/h6-7,9-10,12-13,15-16,18-19,21H,2-5,8,11,14,17,20H2,1H3.
What are the key properties of 2,2-dinitrodocosa-4,7,10,13,16-pentaenal?
2,2-dinitrodocosa-4,7,10,13,16-pentaenal has a molecular weight of 404.51 g/mol, XLogP of 5.75, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dinitrodocosa-4,7,10,13,16-pentaenal is sourced from PubChem (CID 173492286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).