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
2.9753 -0.0009 0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5903 0.4859 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5864 -0.3401 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7924 0.0843 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0522 1.3017 0.1734 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8509 -0.7704 -0.2021 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1539 -0.2250 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7214 0.8055 0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1615 -0.3741 1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1214 -0.8532 -0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3896 1.5335 0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7863 -1.3996 -0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6532 -0.6844 -1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6998 -0.4417 0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1298 0.8787 -0.4279 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