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
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
3.1157 1.0110 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7107 1.0837 0.1776 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0230 -0.0184 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6759 -1.0608 -0.5524 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4198 -0.0276 -0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0816 -1.0758 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4121 -2.3613 -1.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1371 1.1848 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5162 2.1808 0.2817 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6238 1.2757 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5041 0.1951 -0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4244 0.7997 1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5563 1.9581 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1547 -0.9823 -0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3230 -2.2413 -2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0702 -2.7368 -0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1413 -3.1350 -1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1214 0.7258 0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8813 2.3466 -0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9139 0.8779 -1.2983 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