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
    3.3183   -0.2857   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9560   -0.6721   -0.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9936    0.3180   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290    1.4980    0.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028   -0.0470    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3393    0.8561    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706    2.2717    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8113   -1.4572   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0955   -2.3012   -0.3328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2122   -1.8982   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4190    0.8162   -0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668   -0.7598   -1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7704   -0.6717    0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3820    0.5229    0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029    2.6336   -0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889    2.4234    1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301    2.8510    0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8183   -1.4161    0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594   -2.9932   -0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7310   -1.6884   -1.1230 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