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
-1.1850 -0.5974 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6346 0.6756 0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6391 0.8622 0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5600 -0.2343 0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7737 -0.0758 0.6067 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1366 -0.3722 -0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3981 -1.3393 0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5236 -1.0224 -0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3211 1.4940 0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9743 1.8071 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2520 -1.1975 -0.0109 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