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
    2.2931   -0.8208   -1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588   -0.9566   -0.5817 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4494    0.1815   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684    1.2818   -0.6445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7192    0.1566    0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788   -0.9889    1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443   -2.2773    0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3586    1.4281    0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3890    1.3930    1.6908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605    2.7043    0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862   -0.7311   -2.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852   -1.7616   -1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691    0.0732   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0633   -0.9900    1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5184   -2.3030    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1061   -3.1134    1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062   -2.5322   -0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628    2.9747    0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5561    3.5144    0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093    2.7672   -0.6923 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