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
-1.6780 0.0700 -0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4177 -0.2761 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7281 0.2390 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9857 -0.0782 0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0853 0.3945 0.0699 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6374 -0.4716 -1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5689 -0.2249 0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7309 1.1442 -0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4906 -0.9625 0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7854 0.9288 -1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9390 -0.7633 1.2394 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