Potassium 2-ethylhexanoate

General Information

Mainterm	Potassium 2-ethylhexanoate
CAS Reg.No.(or other ID)	3164-85-0
Regnum

From www.fda.gov

Computed Descriptors

2D Structure
CID	23669619
IUPAC Name	potassium;2-ethylhexanoate
InChI	InChI=1S/C8H16O2.K/c1-3-5-6-7(4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);/q;+1/p-1
InChI Key	ZUFQCVZBBNZMKD-UHFFFAOYSA-M
Canonical SMILES	CCCCC(CC)C(=O)[O-].[K+]
Molecular Formula	C8H15KO2
Wikipedia	potassium 2-ethylhexanoate

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	182.304
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Complexity	104.0
CACTVS Substructure Key Fingerprint	A A A D c c B w M A A A Q A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A A A A A A D Q C A g A A C C A A A A A A I A A C Q C A A A A A A A A A A A A A E A A A A A A B I A A A A A A A A E A A A A A A G I y A A O A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	40.1
Monoisotopic Mass	182.071
Exact Mass	182.071
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	2

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acids and conjugates
Intermediate Tree Nodes	Not available
Direct Parent	Medium-chain fatty acids
Alternative Parents	Organic potassium salts Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Organic oxides Carboxylic acids Carboxylic acid salts
Molecular Framework	Aliphatic acyclic compounds
Substituents	Medium-chain fatty acid - Carboxylic acid salt - Organic alkali metal salt - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic potassium salt - Organic salt - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

From ClassyFire