Monomers
Methyl crotonate
Identifiers
IUPAC name
methyl (E)-but-2-enoate
InchI
InChI=1S/C5H8O2/c1-3-4-5(6)7-2/h3-4H,1-2H3/b4-3+
InchI Key
MCVVUJPXSBQTRZ-ONEGZZNKSA-N
SMILES
C/C=C/C(=O)OC
Canonical SMILES
CC=CC(=O)OC
Isomeric SMILES
C/C=C/C(=O)OC
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C5H8O2
Heavy Atom Count
7
Molecular Weight
100.117
Exact Molecular Weight
100.0524
Valence Electrons
40
Radical Electrons
0
tPSA
26.3
MolLogP
0.7355
H Bond Acceptors
2
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
15 14 0 0 0 0 0 0 0 0999 V2000
2.9510 0.0595 0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6251 -0.3554 0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5268 0.2969 0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7328 -0.1197 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8097 -1.1212 -0.8726 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9292 0.5376 0.1656 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1560 0.1114 -0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2583 -0.6608 1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8717 1.0849 1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7402 0.0751 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6503 -1.2235 -0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5780 1.1475 1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6987 -0.5936 0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8300 1.0146 -0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0451 -0.2532 -1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 3
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
1 8 1 0
1 9 1 0
1 10 1 0
2 11 1 0
3 12 1 0
7 13 1 0
7 14 1 0
7 15 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers