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(E) -Ethyl 3-oxohex-4-enoate

CAT: 0127-OR1038251-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1038251-01Size:250 mg
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CAS Number
25654-09-5
MDL Number
MFCD17013519
Purity
95%
Smiles
CCOC(=O)CC(=O)C=CC

Chemical Information

(E)-Ethyl 3-oxohex-4-enoate
CAS Number25654-09-5
PubChem CID11989256
IUPAC Nameethyl (E)-3-oxohex-4-enoate
Molecular FormulaC8H12O3
Molecular Weight156.18
XLogP1.1
Topological Polar Surface Area43.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count11
Formal Charge0
Complexity170
SMILES
CCOC(=O)CC(=O)/C=C/C
InChI
InChI=1S/C8H12O3/c1-3-5-7(9)6-8(10)11-4-2/h3,5H,4,6H2,1-2H3/b5-3+
InChIKey
GAWHNZKGIRQKAX-HWKANZROSA-N
Chemical Structure
2D Structure
2D structure of (E)-Ethyl 3-oxohex-4-enoate
CAS: 25654-09-5
CID: 11989256
Formula: C8H12O3
MW: 156.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight156.18
XLogP31.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass156.078644241
Monoisotopic Mass156.078644241
Topological Polar Surface Area43.4 Ų
Heavy Atom Count11
Formal Charge0
Complexity170
Isotope Atom Count0
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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