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
-2.8104 0.0491 0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3691 0.2308 0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6457 -0.7395 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8015 -0.5995 -0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4655 -1.5459 -0.8285 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4834 0.5592 -0.0023 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8783 0.6123 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0068 0.1169 1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3705 0.8387 0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1863 -0.9241 0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8849 1.1354 0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1235 -1.6621 -0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1624 1.6701 -0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4552 0.2650 0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1508 -0.0063 -1.1263 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