12-nitroicosanoic acid

C20H39NO4 — CID 89267062

IUPAC12-nitroicosanoic acid
SMILESCCCCCCCCC(CCCCCCCCCCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C20H39NO4/c1-2-3-4-5-10-13-16-19(21(24)25)17-14-11-8-6-7-9-12-15-18-20(22)23/h19H,2-18H2,1H3,(H,22,23)
InChIKeyHUGYRDHGRPRFEV-UHFFFAOYSA-N
MW357.54 g/mol
LogP6.37
Rot. Bonds19

About 12-nitroicosanoic acid

12-nitroicosanoic acid (PubChem CID 89267062) has the molecular formula C20H39NO4 and a molecular weight of 357.54 g/mol. Its IUPAC name is 12-nitroicosanoic acid.

Molecular Properties

Compound Name12-nitroicosanoic acid
PubChem CID89267062
Molecular FormulaC20H39NO4
Molecular Weight357.54 g/mol
Exact Mass357.29
IUPAC Name12-nitroicosanoic acid
SMILESCCCCCCCCC(CCCCCCCCCCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C20H39NO4/c1-2-3-4-5-10-13-16-19(21(24)25)17-14-11-8-6-7-9-12-15-18-20(22)23/h19H,2-18H2,1H3,(H,22,23)
InChIKeyHUGYRDHGRPRFEV-UHFFFAOYSA-N
XLogP6.37
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.54
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

7-nitrohexadecane
CID 87201115
9-nitrooctadecane
CID 87201118
nitric acid;octadecanoic acid
CID 87918075
6-nitro-9-oxodecanoic acid
CID 10609542
dodecanedioic acid;2-undecylpropanedioic acid
CID 160978167
2-octylpropanedioic acid;undecanedioic acid
CID 159177053
10-hydroxy-9-nitroicosanoic acid
CID 89267171
10-ethyl-9-nitrooctadecanoic acid
CID 155061176
23-pentylpentatetracontanedioic acid
CID 141048477
10-hexyloctadecanoic acid
CID 91174619
(813C)octadecanoic acid
CID 171379166
decanedioic acid;docosane
CID 158450687

Frequently Asked Questions

What is the IUPAC name of 12-nitroicosanoic acid?
The IUPAC name of 12-nitroicosanoic acid (CID 89267062) is 12-nitroicosanoic acid.
What is the SMILES notation for 12-nitroicosanoic acid?
The canonical SMILES for 12-nitroicosanoic acid is CCCCCCCCC(CCCCCCCCCCC(=O)O)[N+](=O)[O-].
What is the InChIKey of 12-nitroicosanoic acid?
The InChIKey is HUGYRDHGRPRFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO4/c1-2-3-4-5-10-13-16-19(21(24)25)17-14-11-8-6-7-9-12-15-18-20(22)23/h19H,2-18H2,1H3,(H,22,23).
What are the key properties of 12-nitroicosanoic acid?
12-nitroicosanoic acid has a molecular weight of 357.54 g/mol, XLogP of 6.37, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-nitroicosanoic acid is sourced from PubChem (CID 89267062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).