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
-2.9928 -0.3635 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6723 0.3017 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5663 -0.4065 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7462 0.2289 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8298 1.4986 0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9261 -0.4541 0.2338 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2018 0.1561 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0827 -0.8734 1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8132 0.3390 -0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0376 -1.2032 -0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6513 1.3737 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5904 -1.4817 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8584 -0.4837 -0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1789 1.1989 -0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6655 0.1692 1.2477 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