Cis-Aconitic acid

CAT: 0063-49708657-5gSize: 5 gDry Ice: NoHazardous: No

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CAT#:0063-49708657-5gSize:5 g

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CAS Number

585-84-2

Molecular Formula

HO2CCH2C (CO2H) =CHCO2H

Molecular Weight

174.11

Formulation

HO2CCH2C (CO2H) =CHCO2H

Chemical Information

cis-Aconitic acid

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

CAS Number	585-84-2
PubChem CID	643757
IUPAC Name	(Z)-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-IWQZZHSRSA-N

Chemical Structure

2D Structure

CAS: 585-84-2

CID: 643757

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
16739536	Trans-Aconitic acid
16739536-25g	Trans-Aconitic acid
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24586508-1g	Cis-4,7,10,13,16,19-Docosahexaenoic acid
72301743-100g	Citral (cis + trans)
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