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
-1.1939 0.5946 0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6380 -0.7449 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6595 -0.8795 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5888 0.2339 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2480 1.4141 0.1131 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9929 1.3481 -0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7522 0.9277 1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2948 0.5093 0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2988 -1.6012 -0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0317 -1.8673 -0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6425 0.0652 -0.3012 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