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
1.1753 -0.6410 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6461 0.6791 0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6430 0.9025 0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5720 -0.1734 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8179 -0.0256 0.0692 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7046 -1.4818 0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2608 -0.6970 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0863 -0.7886 -1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3270 1.4777 0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9703 1.8844 0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1969 -1.1362 -0.3186 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