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
-1.6959 -0.2459 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2572 -0.5396 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5986 0.4539 0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0209 0.2848 0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7860 1.2591 0.4706 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0162 0.4988 0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3344 -1.1351 0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7976 0.2113 -1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0510 -1.5723 0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2161 1.4856 0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4287 -0.7006 0.4403 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