Lithium 12-hydroxystearate

General Information

Mainterm	Lithium 12-hydroxystearate
CAS Reg.No.(or other ID)	7620-77-1
Regnum

From www.fda.gov

Computed Descriptors

2D Structure
CID	23668746
IUPAC Name	lithium;12-hydroxyoctadecanoate
InChI	InChI=1S/C18H36O3.Li/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h17,19H,2-16H2,1H3,(H,20,21);/q;+1/p-1
InChI Key	FPLIHVCWSXLMPX-UHFFFAOYSA-M
Canonical SMILES	[Li+].CCCCCCC(CCCCCCCCCCC(=O)[O-])O
Molecular Formula	C18H35LiO3
Wikipedia	lithium hydroxystearate

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	306.415
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	16
Complexity	234.0
CACTVS Substructure Key Fingerprint	A A A D c f h 4 M 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 A A A A G g A A C A A A C B S g g A I C C A A A A g 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 E B I A A A A A Q A A E A A A A A A G I y K C 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 = =
Topological Polar Surface Area	60.4
Monoisotopic Mass	306.275
Exact Mass	306.275
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	22
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	Long-chain fatty acids
Alternative Parents	Monocarboxylic acids and derivatives Carbonyl compounds Hydroxy fatty acids Hydrocarbon derivatives Organic oxides Organic zwitterions Organic lithium salts Carboxylic acids Secondary alcohols Carboxylic acid salts
Molecular Framework	Aliphatic acyclic compounds
Substituents	Long-chain fatty acid - Hydroxy fatty acid - Carboxylic acid salt - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Organic lithium salt - Monocarboxylic acid or derivatives - Organic alkali metal salt - Alcohol - Organic oxide - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic zwitterion - Organic salt - Organic oxygen compound - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

From ClassyFire