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
-1.7042 0.1642 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3384 -0.3726 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7037 0.4060 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0241 -0.1707 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1706 -1.3697 -0.2479 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0731 0.4254 -1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6753 1.0591 0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3541 -0.6376 0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1868 -1.3986 -0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5472 1.4611 0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8861 0.4334 0.2131 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