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
-2.8502 0.0683 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3701 0.0597 0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6718 -0.1064 -0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7761 -0.1149 -0.7797 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3938 -0.2751 -1.8625 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5114 0.0510 0.3813 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9198 0.0438 0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1693 -0.3226 1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2242 1.1135 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2803 -0.5959 -0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8208 0.1912 1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2284 -0.2357 -1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3146 -0.5039 -0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3524 1.0666 0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3469 -0.4397 1.2742 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