Monomers
Crotonaldehyde
Identifiers
IUPAC name
(E)-but-2-enal
InchI
InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+
InchI Key
MLUCVPSAIODCQM-NSCUHMNNSA-N
SMILES
C/C=C/C=O
Canonical SMILES
CC=CC=O
Isomeric SMILES
C/C=C/C=O
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C4H6O
Heavy Atom Count
5
Molecular Weight
70.091
Exact Molecular Weight
70.0419
Valence Electrons
28
Radical Electrons
0
tPSA
17.07
MolLogP
0.7614
H Bond Acceptors
1
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
11 10 0 0 0 0 0 0 0 0999 V2000
-1.6527 0.5242 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3598 -0.1414 -0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7570 0.1001 0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9752 -0.5828 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9612 -1.4231 -1.1462 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8244 1.4264 -0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7034 0.7407 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4735 -0.2030 -0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3748 -0.8556 -1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7853 0.8028 0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9099 -0.3882 0.3361 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
1 6 1 0
1 7 1 0
1 8 1 0
2 9 1 0
3 10 1 0
4 11 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers