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
2.7142 0.9783 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2962 0.6324 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7867 -0.5491 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6185 -0.8784 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0684 -2.0181 -0.3063 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5615 0.0402 0.4293 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9329 -0.3205 0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0376 1.7872 0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3653 0.1068 0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8867 1.2350 -1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6054 1.3858 0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4365 -1.3244 -0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2653 -0.8935 -0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5423 0.6279 0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1397 -0.8095 1.5227 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