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
-2.8417 0.3523 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3610 0.3072 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6679 -0.7885 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7814 -0.7930 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4292 -1.8564 0.4259 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5340 0.3638 0.0803 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9372 0.4001 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1805 1.2287 -0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2757 -0.5405 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2652 0.4650 1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8259 1.2336 -0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1954 -1.7151 0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2780 0.6578 -0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3991 -0.5581 0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2545 1.2432 0.7509 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