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
-1.7043 0.1839 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2457 0.0797 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5816 -0.1333 -0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0070 -0.2328 -0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7637 -0.4316 -1.4509 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8918 1.1882 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0449 -0.6201 -0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2151 0.1575 1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1692 0.1757 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1800 -0.2332 -1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4002 -0.1340 0.5043 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