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
-1.3778 0.0724 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0788 0.5090 -0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0808 0.2258 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1416 -0.5561 0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2319 -0.8532 1.5217 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1962 0.1333 -0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6536 0.7244 0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2904 -0.9988 0.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0900 1.0891 -1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9852 0.5709 -0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2472 -0.9167 1.4565 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