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
2.8807 -0.1753 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5243 -0.5769 -0.2811 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5231 0.3393 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9072 1.5182 0.3780 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8695 -0.0210 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2347 -1.2378 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2864 -2.3096 -0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8701 0.9457 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1035 0.6206 0.4211 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4794 2.3200 0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4949 -0.9822 -0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0150 0.7231 -0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2346 -0.0032 0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3134 -1.4840 -0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3633 -2.5199 0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8755 -3.2594 -0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2387 -2.0081 -1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8015 2.4039 1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3816 2.9245 1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9662 2.7819 -0.0901 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