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Monomethyl Fumarate-d5

CAT: 1596-AR-F02168-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-F02168-01Size:10 Units
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CAS Number
1616345-45-9
Synonyms
(E) -4-methoxy-4-oxobut-2-enoicacid-D5; (2E) -2-Butenedioic Acid 1-Methyl Ester-d5; (E) -2-Butenedioic Acid Monomethyl Ester-d5; Fumaric Acid Methyl Ester-d5; Methyl Hydrogen Fumarate-d5; Monomethyl Fumarate-d5; Fumaric Acid Monomethyl Ester-d5
Molecular Formula
C5HO4D5
Molecular Weight
135.13
API Name
Fumarate

Chemical Information

Fumaric Acid Monomethyl Ester-d5
CAS Number1616345-45-9
PubChem CID77105945
IUPAC Name(E)-2,3-dideuterio-4-oxo-4-(trideuteriomethoxy)but-2-enoic acid
Molecular FormulaC5H6O4
Molecular Weight135.13
XLogP0.4
Topological Polar Surface Area63.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count9
Formal Charge0
Complexity147
SMILES
[2H]/C(=C(/[2H])\C(=O)OC([2H])([2H])[2H])/C(=O)O
InChI
InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2+/i1D3,2D,3D
InChIKey
NKHAVTQWNUWKEO-PWYLTMEHSA-N
Chemical Structure
2D Structure
2D structure of Fumaric Acid Monomethyl Ester-d5
CAS: 1616345-45-9
CID: 77105945
Formula: C5H6O4
MW: 135.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight135.13
XLogP30.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass135.05799240
Monoisotopic Mass135.05799240
Topological Polar Surface Area63.6 Ų
Heavy Atom Count9
Formal Charge0
Complexity147
Isotope Atom Count5
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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