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
1.3344 -0.1933 0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5265 0.5264 -0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7858 0.4539 -0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5698 -0.3688 0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8241 -0.4382 0.2306 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9261 -1.2374 0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3804 -0.2650 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3538 0.2870 1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0278 1.1541 -1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3536 0.9946 -1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0158 -0.9132 1.0318 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