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
    2.4321   -2.3016    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8708   -1.0191    0.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887   -0.8669    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074   -1.9073    0.0868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1607    0.4214    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5911    1.5005    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0394    2.8846    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006    0.4823    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1586    1.6054    0.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4301   -0.7352    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0169   -2.9026   -0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5324   -2.1743   -0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2752   -2.8437    0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732    1.3609    0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    3.6412    0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989    3.0874   -0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311    2.9988    1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2589   -1.4111    1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5186   -0.4649    0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018   -1.3558   -0.7396 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