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
-1.7211 0.0840 0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3064 0.3471 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6843 -0.4422 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0626 -0.1461 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3499 0.9206 -0.7873 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2819 1.0261 0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1985 -0.2940 -0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8479 -0.6357 1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1086 1.2891 -0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4900 -1.3592 0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8776 -0.7895 0.0781 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