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
    3.6010    0.1254   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1975   -0.1431   -0.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3368    0.4276    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070    1.1817    1.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123    0.1082    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4695   -0.6961   -0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8088   -1.1791   -1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9554    0.7333    1.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3972    1.4974    2.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4101    0.6197    1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1535   -0.6117   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151    1.1689   -0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    0.0318   -1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3278   -1.0834   -1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7644   -2.0504   -1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972   -0.3804   -1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3269   -1.5232   -0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8216    1.4588    1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933    0.6683    0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6369   -0.3534    1.8014 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