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
    3.0333    1.1663   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6367    0.9435    0.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0591   -0.3110   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334   -1.2272   -0.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580   -0.5530    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260   -1.7648   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570   -2.1095    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618    0.5029    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4869    0.3144    0.6581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7450    1.9000    0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4185    1.9668    0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197    0.2490    0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1544    1.4310   -1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1415   -2.5552   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084   -3.1828   -0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941   -1.9724    1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328   -1.5479   -0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483    2.5732    1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054    1.8898    1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008    2.2870   -0.2398 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