Trans-Aconitic acid

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CAS Number

4023-65-8

Synonyms

Trans-Propene-1,2,3-tricarboxylic acid

MDL Number

MFCD00002721

Purity

98%

Smiles

OC(=O)C\C(=C/C(=O)O)\C(=O)O

Chemical Information

trans-Aconitic acid

Trans-aconitic acid is the trans-isomer of aconitic acid. It has a role as a fundamental metabolite. It is a conjugate acid of a trans-aconitate(3-).

CAS Number	4023-65-8
PubChem CID	444212
IUPAC Name	(E)-prop-1-ene-1,2,3-tricarboxylic acid
Molecular Formula	C6H6O6
Molecular Weight	174.11
XLogP	-1
Topological Polar Surface Area	112
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	12
Formal Charge	0
Complexity	251

SMILES

C(/C(=C\C(=O)O)/C(=O)O)C(=O)O

InChI

InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+

InChIKey

GTZCVFVGUGFEME-HNQUOIGGSA-N

Chemical Structure

2D Structure

CAS: 4023-65-8

CID: 444212

Formula: C6H6O6

MW: 174.11

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	174.11
XLogP3	-1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	174.01643791
Monoisotopic Mass	174.01643791
Topological Polar Surface Area	112 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	251
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
B7914-100	trans-Aconitic acid
FA171994-01	Trans-Aconitic acid anhydride
HY-W016813R-01	Trans-Aconitic acid (Standard)
T8379-01	Aconitic Acid
sc-358704	Trans-Aconitic Anhydride