1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

but-2-ene-1,2,3-tricarboxylic acid

2.1.2 InChI

InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)

2.1.3 InChI Key

NUZLRKBHOBPTQV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=C(CC(=O)O)C(=O)O)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Methylaconitic Acid

2. Schembl1333039

3. Dtxsid70863684

2.3 Create Date

2005-06-23

3 Chemical and Physical Properties

Molecular Formula	C₇H₈O₆
Molecular Weight	188.13 g/mol
XLogP3	-0.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	188.03208797 g/mol
Monoisotopic Mass	188.03208797 g/mol
Topological Polar Surface Area	112 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	287
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently Bonded Unit Count	1

Alpha-Methylaconitate