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
    3.3365    0.1404   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0912   -0.4328   -0.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502    0.3371   -0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688    1.5337   -0.5241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702   -0.2020    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720   -1.4719    0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876   -2.1003    0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5509    0.6562   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6964    0.1936    0.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446    2.0792   -0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8449    0.2914    0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936    1.1271   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9730   -0.5392   -0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4266   -2.1028    0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4543   -2.0926   -0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2905   -1.6162    1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6503   -3.1942    0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131    2.6486    0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083    2.2036   -1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466    2.5411   -0.3852 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