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
    3.2870   -0.7720   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714   -0.9304   -0.4563 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0116    0.1140   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294    1.2305    0.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372   -0.0626   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9488   -1.2496   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862   -1.5485   -0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2938    1.0559    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339    0.8794    0.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983    2.3772    0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5226    0.2950   -0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6605   -1.2322    0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6715   -1.3649   -1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2666   -2.0816   -0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9714   -0.9613   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5694   -2.6269   -0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7541   -1.3951    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5147    3.1358    0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319    2.8032   -0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0475    2.3341    1.4258 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