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
-1.1204 0.7718 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7242 -0.6383 -0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5309 -0.9941 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6075 -0.0456 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4326 1.1901 0.3285 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8221 1.2152 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5944 1.4109 -0.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2169 0.9275 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4701 -1.3794 -0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7604 -2.0435 -0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6167 -0.4145 0.2756 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