(4E,7E,10E,13E,16E,19E)-2-nitrodocosa-4,7,10,13,16,19-hexaenoic acid

C22H31NO4 — CID 87379609

IUPAC(4E,7E,10E,13E,16E,19E)-2-nitrodocosa-4,7,10,13,16,19-hexaenoic acid
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C22H31NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22(24)25)23(26)27/h3-4,6-7,9-10,12-13,15-16,18-19,21H,2,5,8,11,14,17,20H2,1H3,(H,24,25)/b4-3+,7-6+,10-9+,13-12+,16-15+,19-18+
InChIKeyILNDNDGIZMDWDA-SFGLVEFQSA-N
MW373.49 g/mol
LogP5.80
Rot. Bonds15

About (4E,7E,10E,13E,16E,19E)-2-nitrodocosa-4,7,10,13,16,19-hexaenoic acid

(4E,7E,10E,13E,16E,19E)-2-nitrodocosa-4,7,10,13,16,19-hexaenoic acid (PubChem CID 87379609) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is (4E,7E,10E,13E,16E,19E)-2-nitrodocosa-4,7,10,13,16,19-hexaenoic acid.

Molecular Properties

Compound Name(4E,7E,10E,13E,16E,19E)-2-nitrodocosa-4,7,10,13,16,19-hexaenoic acid
PubChem CID87379609
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Name(4E,7E,10E,13E,16E,19E)-2-nitrodocosa-4,7,10,13,16,19-hexaenoic acid
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C22H31NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22(24)25)23(26)27/h3-4,6-7,9-10,12-13,15-16,18-19,21H,2,5,8,11,14,17,20H2,1H3,(H,24,25)/b4-3+,7-6+,10-9+,13-12+,16-15+,19-18+
InChIKeyILNDNDGIZMDWDA-SFGLVEFQSA-N
XLogP5.80
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.49
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

(8E,11E,14E,17E)-2-nitroicosa-8,11,14,17-tetraenoic acid
CID 89405287
2-methanethioyldocosa-4,7,10,13,16,19-hexaenoic acid
CID 87581725
4-nitropentadeca-3,6,9,12-tetraenoic acid
CID 123360889
(4Z,7Z,10Z,16Z,19Z)-14-hydroxy-13-nitrodocosa-4,7,10,16,19-pentaenal
CID 173492109
(3E,6E,9E,12E,15E)-octadeca-3,6,9,12,15-pentaenoic acid
CID 5312510
(4Z,7Z,10R,11S,13Z,16Z,19Z)-10,11-dihydroxydocosa-4,7,13,16,19-pentaenoic acid
CID 129364490
(4E,7Z)-4-nitrodeca-4,7-dienoic acid
CID 89285875
(5Z,8Z,11Z,14Z,17Z)-2-methylicosa-5,8,11,14,17-pentaenoic acid
CID 10041487
pentadeca-3,6,9,12-tetraene
CID 123748490
ethyl (2R)-2-ethyldocosa-4,7,10,13,16,19-hexaenoate
CID 91354101
(5Z)-2-ethylicosa-5,8,11,14,17-pentaenoic acid
CID 175828480
(12Z,15Z)-9-hydroxy-10-nitrooctadeca-12,15-dienal
CID 173492009

Frequently Asked Questions

What is the IUPAC name of (4E,7E,10E,13E,16E,19E)-2-nitrodocosa-4,7,10,13,16,19-hexaenoic acid?
The IUPAC name of (4E,7E,10E,13E,16E,19E)-2-nitrodocosa-4,7,10,13,16,19-hexaenoic acid (CID 87379609) is (4E,7E,10E,13E,16E,19E)-2-nitrodocosa-4,7,10,13,16,19-hexaenoic acid.
What is the SMILES notation for (4E,7E,10E,13E,16E,19E)-2-nitrodocosa-4,7,10,13,16,19-hexaenoic acid?
The canonical SMILES for (4E,7E,10E,13E,16E,19E)-2-nitrodocosa-4,7,10,13,16,19-hexaenoic acid is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC(C(=O)O)[N+](=O)[O-].
What is the InChIKey of (4E,7E,10E,13E,16E,19E)-2-nitrodocosa-4,7,10,13,16,19-hexaenoic acid?
The InChIKey is ILNDNDGIZMDWDA-SFGLVEFQSA-N. The full InChI is InChI=1S/C22H31NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22(24)25)23(26)27/h3-4,6-7,9-10,12-13,15-16,18-19,21H,2,5,8,11,14,17,20H2,1H3,(H,24,25)/b4-3+,7-6+,10-9+,13-12+,16-15+,19-18+.
What are the key properties of (4E,7E,10E,13E,16E,19E)-2-nitrodocosa-4,7,10,13,16,19-hexaenoic acid?
(4E,7E,10E,13E,16E,19E)-2-nitrodocosa-4,7,10,13,16,19-hexaenoic acid has a molecular weight of 373.49 g/mol, XLogP of 5.80, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,7E,10E,13E,16E,19E)-2-nitrodocosa-4,7,10,13,16,19-hexaenoic acid is sourced from PubChem (CID 87379609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).