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
-2.8607 0.0185 0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3985 -0.1799 0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6079 0.6473 -0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8395 0.4919 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5753 1.2779 -0.9354 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4657 -0.5041 0.4359 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8876 -0.6423 0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1468 0.8038 1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0921 0.4510 -0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4406 -0.9057 0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9803 -0.9666 0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0269 1.4505 -0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3416 0.3240 0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 -0.8625 -0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1442 -1.4040 1.1954 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