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
1.7155 -0.1274 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2996 -0.4737 0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6320 0.4122 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0520 0.1130 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9407 0.9675 -0.1465 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8526 0.7203 -0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1765 0.2446 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3100 -0.9760 -0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0472 -1.4485 0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3914 1.4239 -0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3852 -0.8560 0.4374 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