5-methyl-3-(nitromethyl)hexanoic acid

C8H15NO4 — CID 45156433

IUPAC5-methyl-3-(nitromethyl)hexanoic acid
SMILESCC(C)CC(CC(=O)O)C[N+](=O)[O-]
InChIInChI=1S/C8H15NO4/c1-6(2)3-7(4-8(10)11)5-9(12)13/h6-7H,3-5H2,1-2H3,(H,10,11)
InChIKeyDTIRCYURNGJGSY-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.40
Rot. Bonds6

About 5-methyl-3-(nitromethyl)hexanoic acid

5-methyl-3-(nitromethyl)hexanoic acid (PubChem CID 45156433) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is 5-methyl-3-(nitromethyl)hexanoic acid.

Molecular Properties

Compound Name5-methyl-3-(nitromethyl)hexanoic acid
PubChem CID45156433
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name5-methyl-3-(nitromethyl)hexanoic acid
SMILESCC(C)CC(CC(=O)O)C[N+](=O)[O-]
InChIInChI=1S/C8H15NO4/c1-6(2)3-7(4-8(10)11)5-9(12)13/h6-7H,3-5H2,1-2H3,(H,10,11)
InChIKeyDTIRCYURNGJGSY-UHFFFAOYSA-N
XLogP1.40
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-methyl-3-(nitromethyl)hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(nitromethyl)hexanoic acid?
The IUPAC name of 5-methyl-3-(nitromethyl)hexanoic acid (CID 45156433) is 5-methyl-3-(nitromethyl)hexanoic acid.
What is the SMILES notation for 5-methyl-3-(nitromethyl)hexanoic acid?
The canonical SMILES for 5-methyl-3-(nitromethyl)hexanoic acid is CC(C)CC(CC(=O)O)C[N+](=O)[O-].
What is the InChIKey of 5-methyl-3-(nitromethyl)hexanoic acid?
The InChIKey is DTIRCYURNGJGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4/c1-6(2)3-7(4-8(10)11)5-9(12)13/h6-7H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 5-methyl-3-(nitromethyl)hexanoic acid?
5-methyl-3-(nitromethyl)hexanoic acid has a molecular weight of 189.21 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(nitromethyl)hexanoic acid is sourced from PubChem (CID 45156433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).