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
    3.2819    0.6856    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0405    0.0208    0.3372 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481    0.5952   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103    1.7523   -0.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920   -0.1655   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5334    0.3316   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487    1.6941   -0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636   -1.5179    0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7247   -2.0405    0.9422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954   -2.3255    0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4199    1.1965    1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3456    1.4206   -0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1296   -0.0226    0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4491   -0.2500   -0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0139    1.8124   -1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001    1.9624   -1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979    2.4061   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1697   -1.9072    1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1766   -2.2698   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604   -3.3787    0.9039 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