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

C8H15KNO4+ — CID 87239711

IUPACpotassium 5-methyl-3-(nitromethyl)hexanoic acid
SMILESCC(C)CC(CC(=O)O)C[N+](=O)[O-].[K+]
InChIInChI=1S/C8H15NO4.K/c1-6(2)3-7(4-8(10)11)5-9(12)13;/h6-7H,3-5H2,1-2H3,(H,10,11);/q;+1
InChIKeyXQIOBMIBHBNVTN-UHFFFAOYSA-N
MW228.31 g/mol
LogP-1.60
Rot. Bonds6

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

potassium 5-methyl-3-(nitromethyl)hexanoic acid (PubChem CID 87239711) has the molecular formula C8H15KNO4+ and a molecular weight of 228.31 g/mol. Its IUPAC name is potassium 5-methyl-3-(nitromethyl)hexanoic acid.

Molecular Properties

Compound Namepotassium 5-methyl-3-(nitromethyl)hexanoic acid
PubChem CID87239711
Molecular FormulaC8H15KNO4+
Molecular Weight228.31 g/mol
Exact Mass228.06
IUPAC Namepotassium 5-methyl-3-(nitromethyl)hexanoic acid
SMILESCC(C)CC(CC(=O)O)C[N+](=O)[O-].[K+]
InChIInChI=1S/C8H15NO4.K/c1-6(2)3-7(4-8(10)11)5-9(12)13;/h6-7H,3-5H2,1-2H3,(H,10,11);/q;+1
InChIKeyXQIOBMIBHBNVTN-UHFFFAOYSA-N
XLogP-1.60
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 5-1.60
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'}

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Frequently Asked Questions

What is the IUPAC name of potassium 5-methyl-3-(nitromethyl)hexanoic acid?
The IUPAC name of potassium 5-methyl-3-(nitromethyl)hexanoic acid (CID 87239711) is potassium 5-methyl-3-(nitromethyl)hexanoic acid.
What is the SMILES notation for potassium 5-methyl-3-(nitromethyl)hexanoic acid?
The canonical SMILES for potassium 5-methyl-3-(nitromethyl)hexanoic acid is CC(C)CC(CC(=O)O)C[N+](=O)[O-].[K+].
What is the InChIKey of potassium 5-methyl-3-(nitromethyl)hexanoic acid?
The InChIKey is XQIOBMIBHBNVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4.K/c1-6(2)3-7(4-8(10)11)5-9(12)13;/h6-7H,3-5H2,1-2H3,(H,10,11);/q;+1.
What are the key properties of potassium 5-methyl-3-(nitromethyl)hexanoic acid?
potassium 5-methyl-3-(nitromethyl)hexanoic acid has a molecular weight of 228.31 g/mol, XLogP of -1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 5-methyl-3-(nitromethyl)hexanoic acid is sourced from PubChem (CID 87239711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).