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
3.3432 -0.1241 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9956 -0.4807 -0.1719 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9521 0.4247 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2505 1.6405 -0.2414 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3983 -0.0478 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4481 0.7559 0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3412 2.2261 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6167 -1.4820 0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3611 -2.2854 0.1839 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9571 -2.0668 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9732 -0.6769 0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7003 -0.3608 -1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4544 0.9677 -0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4430 0.3660 0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0476 2.4462 -0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2957 2.7349 0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6017 2.6680 0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8467 -3.0683 0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4551 -2.1553 -0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5791 -1.4817 1.1808 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