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
-1.2219 0.5641 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5928 -0.7773 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7050 -0.8725 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5014 0.3225 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7627 0.2471 0.0830 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9302 1.0271 -1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8754 1.2299 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3237 0.4560 -0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2078 -1.6699 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1687 -1.8311 0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0140 1.3041 -0.0552 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