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
2.9573 0.3165 -0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5034 0.4530 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6183 -0.2086 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8038 -0.0376 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1764 0.7718 -0.9166 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7659 -0.7207 0.7009 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1252 -0.4691 0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5109 0.3025 -1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2491 -0.6112 0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3391 1.1998 0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1612 1.1555 -1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9566 -0.8941 0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7000 -1.4028 0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5300 0.3804 0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1945 -0.2355 -0.6771 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