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
    2.8807   -0.1753   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243   -0.5769   -0.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231    0.3393    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072    1.5182    0.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695   -0.0210    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347   -1.2378   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2864   -2.3096   -0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8701    0.9457    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1035    0.6206    0.4211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794    2.3200    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4949   -0.9822   -0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150    0.7231   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346   -0.0032    0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3134   -1.4840   -0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633   -2.5199    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8755   -3.2594   -0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2387   -2.0081   -1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8015    2.4039    1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816    2.9245    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9662    2.7819   -0.0901 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