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
-1.7197 -0.1272 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2975 -0.5136 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6236 0.4205 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0439 0.1234 -0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8700 1.0415 -0.3608 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8185 0.9634 0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0836 -0.2940 -1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3260 -0.6425 0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0225 -1.5245 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3442 1.4710 -0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3411 -0.9180 -0.0728 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