10-ethyl-9-nitrooctadecanoic acid

C20H39NO4 — CID 155061176

IUPAC10-ethyl-9-nitrooctadecanoic acid
SMILESCCCCCCCCC(CC)C(CCCCCCCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C20H39NO4/c1-3-5-6-7-9-12-15-18(4-2)19(21(24)25)16-13-10-8-11-14-17-20(22)23/h18-19H,3-17H2,1-2H3,(H,22,23)
InChIKeyBRJKEUNOYWYPDB-UHFFFAOYSA-N
MW357.54 g/mol
LogP6.22
Rot. Bonds18

About 10-ethyl-9-nitrooctadecanoic acid

10-ethyl-9-nitrooctadecanoic acid (PubChem CID 155061176) has the molecular formula C20H39NO4 and a molecular weight of 357.54 g/mol. Its IUPAC name is 10-ethyl-9-nitrooctadecanoic acid.

Molecular Properties

Compound Name10-ethyl-9-nitrooctadecanoic acid
PubChem CID155061176
Molecular FormulaC20H39NO4
Molecular Weight357.54 g/mol
Exact Mass357.29
IUPAC Name10-ethyl-9-nitrooctadecanoic acid
SMILESCCCCCCCCC(CC)C(CCCCCCCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C20H39NO4/c1-3-5-6-7-9-12-15-18(4-2)19(21(24)25)16-13-10-8-11-14-17-20(22)23/h18-19H,3-17H2,1-2H3,(H,22,23)
InChIKeyBRJKEUNOYWYPDB-UHFFFAOYSA-N
XLogP6.22
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.54
LogP ≤ 56.22
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

10-hydroxy-9-nitroicosanoic acid
CID 89267171
12-nitroicosanoic acid
CID 89267062
8-ethyl-9-methylhexadecanoic acid
CID 22136884
16-ethyl-17-methyldotriacontanoic acid
CID 87097319
nitric acid;octadecanoic acid
CID 87918075
2-octylpropanedioic acid;undecanedioic acid
CID 159177053
dodecanedioic acid;2-undecylpropanedioic acid
CID 160978167
7-ethyldodecanoic acid
CID 5282689
9-ethyloctadecanoic acid
CID 11045212
23-pentylpentatetracontanedioic acid
CID 141048477
10-hexyloctadecanoic acid
CID 91174619
(Z)-13-hydroxy-12-nitrooctadec-9-enoic acid
CID 88900450

Frequently Asked Questions

What is the IUPAC name of 10-ethyl-9-nitrooctadecanoic acid?
The IUPAC name of 10-ethyl-9-nitrooctadecanoic acid (CID 155061176) is 10-ethyl-9-nitrooctadecanoic acid.
What is the SMILES notation for 10-ethyl-9-nitrooctadecanoic acid?
The canonical SMILES for 10-ethyl-9-nitrooctadecanoic acid is CCCCCCCCC(CC)C(CCCCCCCC(=O)O)[N+](=O)[O-].
What is the InChIKey of 10-ethyl-9-nitrooctadecanoic acid?
The InChIKey is BRJKEUNOYWYPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO4/c1-3-5-6-7-9-12-15-18(4-2)19(21(24)25)16-13-10-8-11-14-17-20(22)23/h18-19H,3-17H2,1-2H3,(H,22,23).
What are the key properties of 10-ethyl-9-nitrooctadecanoic acid?
10-ethyl-9-nitrooctadecanoic acid has a molecular weight of 357.54 g/mol, XLogP of 6.22, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethyl-9-nitrooctadecanoic acid is sourced from PubChem (CID 155061176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).