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
    3.1700   -1.0663    0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571   -0.2026    0.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8128   -0.6083    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498   -1.8242   -0.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3264    0.2899   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595    1.5859    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2519    2.5591    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6273   -0.2216   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992    0.5583   -0.5960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030   -1.6573   -0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7651   -0.7045    1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8592   -1.0179   -0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590   -2.1047    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084    1.9328    0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244    2.6507   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8993    3.5752    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0789    2.3377    0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457   -1.9060   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480   -1.8938   -1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178   -2.2826    0.1189 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