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
    2.6394   -1.9021    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -1.2809    0.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465   -0.1989   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665    0.2298   -1.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397    0.4645   -0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2507    0.0648    0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1069   -1.0884    1.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4557    1.6148   -1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5018    2.0062   -1.9174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567    2.3202   -1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3131   -1.3077   -0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234   -1.7615    1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5872   -2.9636    0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2099    0.5619    0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -2.0242    0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0871   -1.3422    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3231   -0.9224    2.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731    1.7165   -1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787    2.4984   -0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5932    3.3149   -1.7235 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