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
-2.9839 0.3526 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6572 0.1800 -0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5711 0.0805 0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7446 -0.0908 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8028 -0.1390 -1.4732 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9062 -0.1989 0.4869 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1866 -0.3628 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9954 1.3625 0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8112 0.1728 -0.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0857 -0.3663 1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6186 0.1393 -1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6726 0.1283 1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3376 0.0742 -1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9227 0.1140 0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4953 -1.4463 -0.0896 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