trans-β-Hydromuconic acid

CAT: 0244-S6171-25mgSize: 25 mgDry Ice: NoHazardous: No

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CAT#:0244-S6171-25mgSize:25 mg

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CAS Number

4436-74-2

Chemical Information

trans-beta-Hydromuconic acid

3-hexenedioic acid is a hexenedioic acid where the C=C double bond is located at the 3-position.

CAS Number	4436-74-2
PubChem CID	5351896
IUPAC Name	(E)-hex-3-enedioic acid
Molecular Formula	C6H8O4
Molecular Weight	144.12
XLogP	-0.1
Topological Polar Surface Area	74.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	10
Formal Charge	0
Complexity	141

SMILES

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

InChI

InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)/b2-1+

InChIKey

YHGNXQAFNHCBTK-OWOJBTEDSA-N

Chemical Structure

2D Structure

CAS: 4436-74-2

CID: 5351896

Formula: C6H8O4

MW: 144.12

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	144.12
XLogP3	-0.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	144.04225873
Monoisotopic Mass	144.04225873
Topological Polar Surface Area	74.6 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	141
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