Citraconic acid dimethyl ester

CAT: 0127-OR937568-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-OR937568-01Size:1 g

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CAS Number

617-54-9

MDL Number

MFCD00059306

Purity

95%

Smiles

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

Chemical Information

Dimethyl citraconate

structure given in first source; substrate for isopropylmalate isomerase

CAS Number	617-54-9
PubChem CID	5355715
IUPAC Name	dimethyl (Z)-2-methylbut-2-enedioate
Molecular Formula	C7H10O4
Molecular Weight	158.15
XLogP	0.6
Topological Polar Surface Area	52.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	11
Formal Charge	0
Complexity	193

SMILES

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

InChI

InChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h4H,1-3H3/b5-4-

InChIKey

WQEXBUQDXKPVHR-PLNGDYQASA-N

Chemical Structure

2D Structure

CAS: 617-54-9

CID: 5355715

Formula: C7H10O4

MW: 158.15

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	158.15
XLogP3	0.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	158.05790880
Monoisotopic Mass	158.05790880
Topological Polar Surface Area	52.6 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	193
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
BUP19132	Citraconic acid
OR931202-01	Citraconic acid
OR1003165-01	Azodicarboxylic acid dimethyl ester
OR322065-01	Phenylphosphonic acid dimethyl ester
OR913785	(S) - (-) -Methylsuccinic acid dimethyl ester
OR1012761-01	D-Aspartic Acid Dimethyl Ester
OR1011568-01	4-Hydroxyisophthalic Acid Dimethyl Ester
OR939885	L-Glutamic acid dimethyl ester
OR10052-01	L- (+) -Tartaric acid dimethyl ester
OR5508-01	Citraconic anhydride

Catalog	Name
FA70778-01	Azodicarboxylic acid dimethyl ester
T21157	Sebacic acid dimethyl ester
163843	Dihydroxyfumaric Acid Dimethyl Ester
AR-P01664-01	Phenoxymethylpenillic Acid Dimethyl Ester
289565-01	Suberic acid dimethyl ester
RG-A260469-01	Glutaric Acid Dimethyl Ester
XCA90324-01	Dimethyl ester 2-carboxycyclohexaneacetic acid
TRC-S683520-50MG	Spiromesifen dimethyl pentoic acid ester
FA106354-01	2-Aminoterephthalic acid dimethyl ester
279421-01	3-Hydroxyglutaric acid dimethyl ester