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
-1.6823 -0.3694 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3254 0.1960 0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6565 -0.1216 -0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9793 0.4457 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9401 0.1641 -0.9925 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6206 -1.2925 -0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0891 -0.5737 1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3332 0.3413 -0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1518 0.8820 1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4393 -0.8051 -1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1871 1.1332 0.5768 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