2-PROPENOIC ACID, POLYMER WITH 2-ETHYL-2-(((1-OXO-2-PROPENYL)OXY)METHYL-1,3-PROPANEDIYL DI-2-PROPENOATE AND SODIUM 2-PROPENOATE

General Information

Mainterm	2-PROPENOIC ACID, POLYMER WITH 2-ETHYL-2-(((1-OXO-2-PROPENYL)OXY)METHYL-1,3-PROPANEDIYL DI-2-PROPENOATE AND SODIUM 2-PROPENOATE
CAS Reg.No.(or other ID)	76774-25-9
Regnum	177.1211

From www.fda.gov

Computed Descriptors

2D Structure
CID	44152181
IUPAC Name	sodium;2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;prop-2-enoate;prop-2-enoic acid
InChI	InChI=1S/C15H20O6.2C3H4O2.Na/c1-5-12(16)19-9-15(8-4,10-20-13(17)6-2)11-21-14(18)7-3;21-2-3(4)5;/h5-7H,1-3,8-11H2,4H3;22H,1H2,(H,4,5);/q;;;+1/p-1
InChI Key	NZZHEJIHHYZFLN-UHFFFAOYSA-M
Canonical SMILES	CCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C.C=CC(=O)O.C=CC(=O)[O-].[Na+]
Molecular Formula	C21H27NaO10

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	462.427
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	15
Complexity	480.0
CACTVS Substructure Key Fingerprint	A A A D c e B 4 P 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 A A A A A A A A A A A G g A A C A A A D g C g g A I C C A A A B g C I A C D S C A A A A A A A A A A I A A A A A E A A B A A A I A A C A A A F A A A A M I A A A A A J 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	156.0
Monoisotopic Mass	462.15
Exact Mass	462.15
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	32
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	4

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Tricarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Tricarboxylic acids and derivatives
Alternative Parents	Acrylic acids Carbonyl compounds Hydrocarbon derivatives Acrylic acid esters Organic oxides Organic sodium salts Enoate esters Organic cations Carboxylic acids Carboxylic acid salts
Molecular Framework	Not available
Substituents	Tricarboxylic acid or derivatives - Acrylic acid ester - Acrylic acid - Acrylic acid or derivatives - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - Carboxylic acid salt - Carboxylic acid - Organic alkali metal salt - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Organic sodium salt - Organic salt - Organic cation - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

From ClassyFire