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
-1.1538 0.6010 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4226 -0.6448 0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7550 -0.8277 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3341 0.1155 -0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8285 1.2073 -1.1956 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1455 0.5852 0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3744 0.6247 -0.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5770 1.5108 0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8679 -1.3656 1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2910 -1.7317 0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3325 -0.0746 -1.2577 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