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
    2.8429   -0.1747    0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402    0.3630    0.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501   -0.4887    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053   -1.7178    0.1137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719    0.0475   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8806   -0.7690   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606   -2.2386   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021    1.4846   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2645    1.9582   -0.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4532    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4711   -0.1714   -0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3092    0.4850    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7827   -1.1860    0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526   -0.3334   -0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3904   -2.6277    0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293   -2.6810   -0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426   -2.5680   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333    2.3807   -0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711    2.3069    1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112    3.4773    0.0500 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