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
-2.9315 0.0091 -0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5199 -0.4350 -0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5903 0.3209 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7842 -0.1147 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1034 -1.2158 -0.5054 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7457 0.6849 0.5457 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0936 0.2363 0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5445 -0.8502 -0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2612 0.2541 -1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1110 0.8766 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2416 -1.3819 -1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8755 1.2861 0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2474 -0.5356 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3588 -0.2354 1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7425 1.1006 0.3491 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