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
-2.7982 0.2672 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3159 0.2644 -0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6513 -0.7681 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7874 -0.7626 0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4694 -1.7220 0.7189 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4764 0.3740 -0.1065 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8853 0.4332 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0630 0.1539 -1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2208 1.2410 -0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2441 -0.5356 0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8202 1.1766 -0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1979 -1.6392 0.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1079 1.2300 0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3450 -0.5349 0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2399 0.8220 -1.0102 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