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
-2.9278 -0.3518 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4829 -0.5938 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6270 0.1729 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7846 -0.0333 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1862 -0.9292 -0.8214 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6739 0.7912 0.6562 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0600 0.5878 0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1449 0.7321 -0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1812 -0.5405 0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5718 -0.9904 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1529 -1.3641 -1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9938 0.9576 0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4433 -0.2046 1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2890 0.2617 -0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6453 1.5045 0.7360 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