Monomers

2-Ethylidene-3-oxobutyric acid methyl ester

Identifiers

IUPAC name
methyl (E)-2-acetylbut-2-enoate
InchI
InChI=1S/C7H10O3/c1-4-6(5(2)8)7(9)10-3/h4H,1-3H3/b6-4+
InchI Key
APFYEWRWAZDBLH-GQCTYLIASA-N
SMILES
COC(=O)/C(=C/C)/C(=O)C
Canonical SMILES
CC=C(C(=O)C)C(=O)OC
Isomeric SMILES
C/C=C(\C(=O)C)/C(=O)OC
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C7H10O3
Heavy Atom Count
10
Molecular Weight
142.154
Exact Molecular Weight
142.063
Valence Electrons
56
Radical Electrons
0
tPSA
43.37
MolLogP
0.6947
H Bond Acceptors
3
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0

MOL File


     RDKit          3D

 20 19  0  0  0  0  0  0  0  0999 V2000
    2.9495   -1.1439   -1.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422   -0.3304   -0.7360 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290   -0.7154   -0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280   -1.8708   -0.8544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2907    0.2732    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420    1.5014    0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7717    2.4989    0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6588   -0.1169    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694    0.6977    0.6896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048   -1.4692   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485   -1.3817   -0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5512   -0.5066   -1.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908   -2.0563   -1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788    1.7259    0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093    3.4628    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5773    2.7808    0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1880    2.2494    1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9643   -1.7125   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822   -1.6431    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5434   -2.2431    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
 10 18  1  0
 10 19  1  0
 10 20  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers