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
    3.3179   -0.4313    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562   -0.7889    0.2403 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9933    0.2083    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988    1.3958    0.1246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4127   -0.1335   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897   -1.3961   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1911   -1.8075   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978    0.9173   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6203    0.6692   -0.3280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9753    2.3362   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8502   -0.3853   -0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7972   -1.2554    0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3850    0.5122    0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301   -2.1896    0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6299   -1.5000   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742   -1.4322    0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2926   -2.9132   -0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695    2.5543   -1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4734    2.6186    0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8420    3.0213   -0.3214 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