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
2.9803 -0.3740 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5567 -0.5079 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5929 0.2264 -0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7639 0.0253 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0653 -0.8230 0.9554 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8390 0.7783 -0.4244 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1682 0.5813 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5170 0.3441 0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0755 -0.0797 -1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5023 -1.3506 -0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3647 -1.2619 0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8231 0.9564 -1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7624 0.2598 -0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5861 1.4752 0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2275 -0.2496 0.7725 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