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

C22H33NO2 — CID 11530272

IUPAC(3Z,6Z,9Z,12Z,15Z,18Z)-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-KUBAVDMBSA-N
MW343.51 g/mol
LogP6.74
Rot. Bonds15

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

(3Z,6Z,9Z,12Z,15Z,18Z)-22-nitrodocosa-3,6,9,12,15,18-hexaene (PubChem CID 11530272) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is (3Z,6Z,9Z,12Z,15Z,18Z)-22-nitrodocosa-3,6,9,12,15,18-hexaene.

Molecular Properties

Compound Name(3Z,6Z,9Z,12Z,15Z,18Z)-22-nitrodocosa-3,6,9,12,15,18-hexaene
PubChem CID11530272
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Name(3Z,6Z,9Z,12Z,15Z,18Z)-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-KUBAVDMBSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,6Z,9Z,12Z,15Z,18Z)-22-nitrodocosa-3,6,9,12,15,18-hexaene?
The IUPAC name of (3Z,6Z,9Z,12Z,15Z,18Z)-22-nitrodocosa-3,6,9,12,15,18-hexaene (CID 11530272) is (3Z,6Z,9Z,12Z,15Z,18Z)-22-nitrodocosa-3,6,9,12,15,18-hexaene.
What is the SMILES notation for (3Z,6Z,9Z,12Z,15Z,18Z)-22-nitrodocosa-3,6,9,12,15,18-hexaene?
The canonical SMILES for (3Z,6Z,9Z,12Z,15Z,18Z)-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 (3Z,6Z,9Z,12Z,15Z,18Z)-22-nitrodocosa-3,6,9,12,15,18-hexaene?
The InChIKey is QTWKLIRZXRSJDT-KUBAVDMBSA-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 (3Z,6Z,9Z,12Z,15Z,18Z)-22-nitrodocosa-3,6,9,12,15,18-hexaene?
(3Z,6Z,9Z,12Z,15Z,18Z)-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 (3Z,6Z,9Z,12Z,15Z,18Z)-22-nitrodocosa-3,6,9,12,15,18-hexaene is sourced from PubChem (CID 11530272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).