(5E,8E,11E,14E)-1-nitroicosa-5,8,11,14-tetraene

C20H33NO2 — CID 22344840

IUPAC(5E,8E,11E,14E)-1-nitroicosa-5,8,11,14-tetraene
SMILESCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC[N+](=O)[O-]
InChIInChI=1S/C20H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3/b7-6+,10-9+,13-12+,16-15+
InChIKeyCGPPLWASXYMPON-CGRWFSSPSA-N
MW319.49 g/mol
LogP6.41
Rot. Bonds15

About (5E,8E,11E,14E)-1-nitroicosa-5,8,11,14-tetraene

(5E,8E,11E,14E)-1-nitroicosa-5,8,11,14-tetraene (PubChem CID 22344840) has the molecular formula C20H33NO2 and a molecular weight of 319.49 g/mol. Its IUPAC name is (5E,8E,11E,14E)-1-nitroicosa-5,8,11,14-tetraene.

Molecular Properties

Compound Name(5E,8E,11E,14E)-1-nitroicosa-5,8,11,14-tetraene
PubChem CID22344840
Molecular FormulaC20H33NO2
Molecular Weight319.49 g/mol
Exact Mass319.25
IUPAC Name(5E,8E,11E,14E)-1-nitroicosa-5,8,11,14-tetraene
SMILESCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC[N+](=O)[O-]
InChIInChI=1S/C20H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3/b7-6+,10-9+,13-12+,16-15+
InChIKeyCGPPLWASXYMPON-CGRWFSSPSA-N
XLogP6.41
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.49
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

(3E,6E,9E,12E,15E,18E)-22-nitrodocosa-3,6,9,12,15,18-hexaene
CID 22344833
(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
(6E,9E,12E,15E)-1-nitrohenicosa-6,9,12,15-tetraen-2-ol
CID 22344850
2,2-dinitrodocosa-4,7,10,13,16-pentaenal
CID 173492286
22-nitrodocosa-7,10,13,16,19-pentaenal
CID 173492131
(4Z,7Z)-hexadeca-4,7-diene
CID 140664011
(15Z,18Z)-tetracosa-15,18-dienal
CID 139535965
icosa-5,8,11,14-tetraenal
CID 54011823

Frequently Asked Questions

What is the IUPAC name of (5E,8E,11E,14E)-1-nitroicosa-5,8,11,14-tetraene?
The IUPAC name of (5E,8E,11E,14E)-1-nitroicosa-5,8,11,14-tetraene (CID 22344840) is (5E,8E,11E,14E)-1-nitroicosa-5,8,11,14-tetraene.
What is the SMILES notation for (5E,8E,11E,14E)-1-nitroicosa-5,8,11,14-tetraene?
The canonical SMILES for (5E,8E,11E,14E)-1-nitroicosa-5,8,11,14-tetraene is CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC[N+](=O)[O-].
What is the InChIKey of (5E,8E,11E,14E)-1-nitroicosa-5,8,11,14-tetraene?
The InChIKey is CGPPLWASXYMPON-CGRWFSSPSA-N. The full InChI is InChI=1S/C20H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3/b7-6+,10-9+,13-12+,16-15+.
What are the key properties of (5E,8E,11E,14E)-1-nitroicosa-5,8,11,14-tetraene?
(5E,8E,11E,14E)-1-nitroicosa-5,8,11,14-tetraene has a molecular weight of 319.49 g/mol, XLogP of 6.41, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,8E,11E,14E)-1-nitroicosa-5,8,11,14-tetraene is sourced from PubChem (CID 22344840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).