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
-2.7970 0.5034 0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3031 0.4074 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6940 -0.7453 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7475 -0.8199 0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3972 -1.8893 0.4893 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4968 0.3068 0.0117 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8959 0.2425 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1299 1.4758 0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2265 0.3751 -0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2114 -0.2908 0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7513 1.2950 -0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2774 -1.6257 0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2526 0.9906 -0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3226 0.5369 0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2778 -0.7626 -0.3245 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