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
-2.8723 -0.3471 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4049 -0.5198 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6297 0.4394 -0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8306 0.3572 -0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4825 1.3394 -0.6895 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5364 -0.7478 0.1629 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9507 -0.8141 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1213 0.7359 0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3241 -0.6382 -0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3003 -0.9267 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9795 -1.4378 0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1044 1.3572 -0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2893 -0.4379 1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3148 -1.8542 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3323 -0.1723 -0.6760 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