(3E,6E,9E,12E,15E,18E)-22-nitrodocosa-3,6,9,12,15,18-hexaene

C22H33NO2 — CID 22344833

IUPAC(3E,6E,9E,12E,15E,18E)-22-nitrodocosa-3,6,9,12,15,18-hexaene
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC[N+](=O)[O-]
InChIInChI=1S/C22H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-22H2,1H3/b4-3+,7-6+,10-9+,13-12+,16-15+,19-18+
InChIKeyQTWKLIRZXRSJDT-SFGLVEFQSA-N
MW343.51 g/mol
LogP6.74
Rot. Bonds15

About (3E,6E,9E,12E,15E,18E)-22-nitrodocosa-3,6,9,12,15,18-hexaene

(3E,6E,9E,12E,15E,18E)-22-nitrodocosa-3,6,9,12,15,18-hexaene (PubChem CID 22344833) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is (3E,6E,9E,12E,15E,18E)-22-nitrodocosa-3,6,9,12,15,18-hexaene.

Molecular Properties

Compound Name(3E,6E,9E,12E,15E,18E)-22-nitrodocosa-3,6,9,12,15,18-hexaene
PubChem CID22344833
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Name(3E,6E,9E,12E,15E,18E)-22-nitrodocosa-3,6,9,12,15,18-hexaene
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC[N+](=O)[O-]
InChIInChI=1S/C22H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-22H2,1H3/b4-3+,7-6+,10-9+,13-12+,16-15+,19-18+
InChIKeyQTWKLIRZXRSJDT-SFGLVEFQSA-N
XLogP6.74
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.51
LogP ≤ 56.74
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'}

Analyze (3E,6E,9E,12E,15E,18E)-22-nitrodocosa-3,6,9,12,15,18-hexaene with MolForge

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Related Compounds

(5E,8E,11E,14E)-1-nitroicosa-5,8,11,14-tetraene
CID 22344840
1-nitrodec-7-en-4-one
CID 71391657
22-nitrodocosa-7,10,13,16,19-pentaenal
CID 173492131
(8E,11E,14E,17E)-2-nitroicosa-8,11,14,17-tetraenoic acid
CID 89405287
heptadeca-3,6,12-triene
CID 54220025
(3Z,12Z,15Z)-tricosa-3,12,15-triene
CID 174109859
(4Z,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaen-1-ol
CID 167993921
(18Z)-22-bromodocosa-3,6,9,12,15,18-hexaene
CID 86759790
hexadeca-3,6,9-triene
CID 56627141
(3Z,6Z,9Z,12Z)-henicosa-3,6,9,12-tetraene
CID 158472719
henicosa-3,6-diene
CID 72727393
pentadeca-3,6,9,12-tetraene
CID 123748490

Frequently Asked Questions

What is the IUPAC name of (3E,6E,9E,12E,15E,18E)-22-nitrodocosa-3,6,9,12,15,18-hexaene?
The IUPAC name of (3E,6E,9E,12E,15E,18E)-22-nitrodocosa-3,6,9,12,15,18-hexaene (CID 22344833) is (3E,6E,9E,12E,15E,18E)-22-nitrodocosa-3,6,9,12,15,18-hexaene.
What is the SMILES notation for (3E,6E,9E,12E,15E,18E)-22-nitrodocosa-3,6,9,12,15,18-hexaene?
The canonical SMILES for (3E,6E,9E,12E,15E,18E)-22-nitrodocosa-3,6,9,12,15,18-hexaene is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC[N+](=O)[O-].
What is the InChIKey of (3E,6E,9E,12E,15E,18E)-22-nitrodocosa-3,6,9,12,15,18-hexaene?
The InChIKey is QTWKLIRZXRSJDT-SFGLVEFQSA-N. The full InChI is InChI=1S/C22H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-22H2,1H3/b4-3+,7-6+,10-9+,13-12+,16-15+,19-18+.
What are the key properties of (3E,6E,9E,12E,15E,18E)-22-nitrodocosa-3,6,9,12,15,18-hexaene?
(3E,6E,9E,12E,15E,18E)-22-nitrodocosa-3,6,9,12,15,18-hexaene has a molecular weight of 343.51 g/mol, XLogP of 6.74, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6E,9E,12E,15E,18E)-22-nitrodocosa-3,6,9,12,15,18-hexaene is sourced from PubChem (CID 22344833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).