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
-1.4021 0.2055 0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3841 -0.8472 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9193 -0.6022 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4531 0.6912 0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6744 0.8591 0.4784 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0931 0.8422 1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3830 -0.2658 0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5291 0.8865 -0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6622 -1.8533 -0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6250 -1.4120 -0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7817 1.4961 0.5698 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