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
    3.2122   -0.8639   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662   -0.0471   -0.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8104   -0.6353   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7446   -1.8622   -0.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670    0.2093    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585   -0.3562    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843   -1.8094   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227    1.6456    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289    2.1403    0.2287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3666    2.5664    0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0703   -1.8706    0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0479   -0.3633    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5210   -0.8833   -1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4223    0.3154    0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3158   -2.4256    0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8787   -2.0123   -0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3954   -2.1180   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117    2.7339   -0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0671    3.5355    0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1115    2.1006    1.0791 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