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
-1.7517 0.0388 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3458 -0.4257 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6759 0.3587 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0580 -0.0709 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0011 0.7126 0.1001 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9873 0.5699 -1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4596 -0.7868 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7653 0.7821 0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2218 -1.4676 -0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4954 1.3744 0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3010 -1.0854 -0.4492 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