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
    2.9109   -1.3513   -0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5787   -0.9830   -0.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411    0.2761   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0358    1.1685    0.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2677    0.5885    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6075    1.8201    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0194    2.2248    0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068   -0.4192    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240   -0.1558    0.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0078   -1.8372   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9246   -2.4556   -0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3685   -0.8666   -1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768   -1.1540    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648    2.5782    0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0584    3.3280    0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274    2.1099   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4291    1.6957    1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9163   -2.4375   -0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229   -2.2702    0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -1.8593   -1.3944 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