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
    3.2830   -0.5123   -0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554   -0.7079   -0.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498    0.2518   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    1.3462   -0.7518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943   -0.0243    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3331    0.8685    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1402    2.1983   -0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152   -1.2981    0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826   -2.1948    1.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778   -1.6314    1.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7258   -1.5130   -0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8518   -0.1190    0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274    0.1748   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3323    0.6288    0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0996    2.7798   -0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116    2.7537    0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7812    2.1664   -1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208   -0.7718    1.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161   -2.5180    1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6795   -1.8778    0.4248 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