Minodronic Acid Impurity 11

CAT: 1596-AR-M04732-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-M04732-01Size:10 Units

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CAS Number

2960-66-9

Molecular Formula

C6H8O3

Molecular Weight

128.13

API Name

Minodronic acid

Chemical Information

Ethyl (2E)-4-oxo-2-butenoate

CAS Number	2960-66-9
PubChem CID	7019541
IUPAC Name	ethyl (E)-4-oxobut-2-enoate
Molecular Formula	C6H8O3
Molecular Weight	128.13
XLogP	0.2
Topological Polar Surface Area	43.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	9
Formal Charge	0
Complexity	126

SMILES

CCOC(=O)/C=C/C=O

InChI

InChI=1S/C6H8O3/c1-2-9-6(8)4-3-5-7/h3-5H,2H2,1H3/b4-3+

InChIKey

SDGAEBKMHIPSAC-ONEGZZNKSA-N

Chemical Structure

2D Structure

CAS: 2960-66-9

CID: 7019541

Formula: C6H8O3

MW: 128.13

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	128.13
XLogP3	0.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	128.047344113
Monoisotopic Mass	128.047344113
Topological Polar Surface Area	43.4 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	126
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