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
-2.2212 0.6028 0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8076 -0.8174 0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5633 -1.2105 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5200 -0.2569 0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2386 0.9692 0.1715 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8441 -0.6572 0.0691 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8180 0.3544 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9966 1.0950 -0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3209 0.6692 0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7735 1.1978 1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5640 -1.5958 0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2941 -2.2512 0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0475 0.7825 0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7164 -0.0069 -0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3566 1.1250 -0.7600 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