(8E,11E,14E,17E)-2-nitroicosa-8,11,14,17-tetraenoic acid

C20H31NO4 — CID 89405287

IUPAC(8E,11E,14E,17E)-2-nitroicosa-8,11,14,17-tetraenoic acid
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C20H31NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20(22)23)21(24)25/h3-4,6-7,9-10,12-13,19H,2,5,8,11,14-18H2,1H3,(H,22,23)/b4-3+,7-6+,10-9+,13-12+
InChIKeySPTZXQRZLVWAAU-GFRMADBLSA-N
MW349.47 g/mol
LogP5.47
Rot. Bonds15

About (8E,11E,14E,17E)-2-nitroicosa-8,11,14,17-tetraenoic acid

(8E,11E,14E,17E)-2-nitroicosa-8,11,14,17-tetraenoic acid (PubChem CID 89405287) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is (8E,11E,14E,17E)-2-nitroicosa-8,11,14,17-tetraenoic acid.

Molecular Properties

Compound Name(8E,11E,14E,17E)-2-nitroicosa-8,11,14,17-tetraenoic acid
PubChem CID89405287
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Name(8E,11E,14E,17E)-2-nitroicosa-8,11,14,17-tetraenoic acid
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C20H31NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20(22)23)21(24)25/h3-4,6-7,9-10,12-13,19H,2,5,8,11,14-18H2,1H3,(H,22,23)/b4-3+,7-6+,10-9+,13-12+
InChIKeySPTZXQRZLVWAAU-GFRMADBLSA-N
XLogP5.47
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.47
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(4E,7E,10E,13E,16E,19E)-2-nitrodocosa-4,7,10,13,16,19-hexaenoic acid
CID 87379609
(9E,12E,15E)-2-ethyloctadeca-9,12,15-trienoic acid
CID 22321183
2-dodecyloctadeca-9,12,15-trienoic acid
CID 54256759
2-methoxyicosa-11,14,17-trienoic acid
CID 123931723
2-(2-methylpropyl)octadeca-9,12,15-trienoic acid
CID 91105284
(3Z,6Z,9Z,26Z,29Z,32Z)-pentatriaconta-3,6,9,26,29,32-hexaen-18-ol
CID 121330977
(9Z,12Z,15Z)-2-phenyloctadeca-9,12,15-trienoic acid
CID 141172455
(5Z,8Z,11Z)-2-hexadeca-7,10,13-trienylicosa-5,8,11-trienedioic acid
CID 87316349
icosa-8,14,17-trienoic acid
CID 54189424
octacosa-10,13,16,19,22,25-hexaenoic acid
CID 75955160
henicosa-15,18-dienoic acid
CID 169277369
(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoic acid
CID 165203838

Frequently Asked Questions

What is the IUPAC name of (8E,11E,14E,17E)-2-nitroicosa-8,11,14,17-tetraenoic acid?
The IUPAC name of (8E,11E,14E,17E)-2-nitroicosa-8,11,14,17-tetraenoic acid (CID 89405287) is (8E,11E,14E,17E)-2-nitroicosa-8,11,14,17-tetraenoic acid.
What is the SMILES notation for (8E,11E,14E,17E)-2-nitroicosa-8,11,14,17-tetraenoic acid?
The canonical SMILES for (8E,11E,14E,17E)-2-nitroicosa-8,11,14,17-tetraenoic acid is CC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(C(=O)O)[N+](=O)[O-].
What is the InChIKey of (8E,11E,14E,17E)-2-nitroicosa-8,11,14,17-tetraenoic acid?
The InChIKey is SPTZXQRZLVWAAU-GFRMADBLSA-N. The full InChI is InChI=1S/C20H31NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20(22)23)21(24)25/h3-4,6-7,9-10,12-13,19H,2,5,8,11,14-18H2,1H3,(H,22,23)/b4-3+,7-6+,10-9+,13-12+.
What are the key properties of (8E,11E,14E,17E)-2-nitroicosa-8,11,14,17-tetraenoic acid?
(8E,11E,14E,17E)-2-nitroicosa-8,11,14,17-tetraenoic acid has a molecular weight of 349.47 g/mol, XLogP of 5.47, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8E,11E,14E,17E)-2-nitroicosa-8,11,14,17-tetraenoic acid is sourced from PubChem (CID 89405287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).