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
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
2.9844 -0.0270 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5990 -0.5027 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6039 0.3584 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7676 -0.1314 -0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0033 -1.3579 -0.2632 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8681 0.7130 -0.1819 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2051 0.2487 -0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6071 -0.3530 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4769 -0.3887 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0617 1.0899 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4175 -1.5454 -0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8398 1.4080 -0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6545 0.0959 0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7714 1.0642 -0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3204 -0.6720 -0.8324 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