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
-1.6315 0.5610 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1910 0.3008 0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5132 -0.4445 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9312 -0.6939 -0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4864 -0.1540 0.6749 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9562 0.5160 -0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1727 -0.1977 0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8387 1.5586 0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3506 0.7409 1.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0035 -0.8808 -1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5123 -1.3064 -1.0021 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