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
-1.3254 0.2535 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4096 -0.8707 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8735 -0.6871 0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4161 0.6597 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6588 0.8703 0.3519 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1877 1.0882 0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3694 -0.1057 -0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1645 0.7015 -1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7921 -1.8789 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5550 -1.5094 0.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7452 1.4786 -0.0094 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