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
    2.6758    0.1233    1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277    0.5119    0.5146 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4359   -0.4307    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153   -1.6181    0.5850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403   -0.0645   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7782   -0.9341   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747   -2.3525   -0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0610    1.3354   -0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1751    1.6541   -1.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653    2.3817   -0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4812   -0.5082    1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297    1.0311    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2451   -0.4130    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6981   -0.6217   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242   -2.7464   -0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402   -2.4483    0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4879   -2.9542   -0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8985    2.2108   -0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4741    3.3532   -0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2097    2.4904    0.6516 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