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
-1.2849 0.3273 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4844 -0.2548 0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8174 -0.3944 0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4658 0.0291 -0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7038 -0.0955 -0.7036 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2966 0.5305 0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3759 -0.4544 -1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8874 1.2744 -0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9379 -0.5877 1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4209 -0.8241 1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8592 0.4496 -1.3477 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