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
-2.7542 -0.5516 -0.9573 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6630 -0.2122 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4304 -0.1686 -0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6737 0.1598 0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4112 0.3963 1.6277 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9864 0.2158 -0.0206 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0217 0.5402 0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5462 0.0477 -1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7520 -0.3105 -0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6577 -1.6521 -1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8810 -0.0018 1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2497 -0.3767 -1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7925 0.0882 1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0348 1.6426 1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0140 0.1829 0.5045 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