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
-2.8320 0.0194 0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3527 -0.0263 0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6920 0.1645 -0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7762 0.1154 -0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4095 0.2954 -1.8580 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5090 -0.1331 0.3612 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9122 -0.1723 0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1711 0.2010 1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2576 -0.9397 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1478 0.8864 -0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7824 -0.2203 1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2426 0.3574 -1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3314 0.5145 -0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2950 0.1545 1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2448 -1.2168 0.1581 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