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
    3.5974   -0.4741    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2550   -0.0738    0.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2332   -0.7251   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4947   -1.7498   -0.9689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1610   -0.2175   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1062   -0.8618   -0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5370   -0.5601   -0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    0.9632    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6933    1.5037    1.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108    1.6663    0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7275   -1.5217   -0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9718   -0.4548    1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2562    0.2258   -0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7364   -1.7673   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093   -0.9119    0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9718   -1.1837   -1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8100    0.4686   -1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364    1.0021    1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4757    2.3636    1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9177    2.3082    0.0153 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