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
    3.0842   -1.4760   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0371   -0.4972   -0.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108   -0.7997   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318   -1.9848   -0.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2659    0.2992    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285    1.5534    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7977    2.7013    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6993    0.0309   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5688    0.9302    0.0814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2120   -1.3631   -0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4289   -1.7237    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664   -2.3551   -0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9099   -0.9409   -0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    1.7715    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845    2.5360    1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363    2.8284   -0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936    3.6434    0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456   -2.0120    0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3095   -1.3747   -0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991   -1.7671   -1.1494 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