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
3.2126 -0.9843 0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8186 -1.0651 0.0753 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9906 0.0707 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5910 1.1325 0.4758 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4327 -0.0189 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9587 -1.1792 -0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3981 -1.3877 -0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2659 1.1389 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4917 1.0658 -0.2090 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6793 2.4460 0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7748 -1.5673 -0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5798 0.0557 0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4009 -1.5224 1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2997 -2.0337 -0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9493 -1.1587 0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5729 -2.4744 -0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7669 -0.8164 -1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1077 2.7099 -0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1917 2.3444 1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4690 3.2442 0.3811 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