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
-1.6465 -0.2108 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2302 -0.4608 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5658 0.5293 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9624 0.2206 0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7150 1.1638 0.9303 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7651 -0.2427 -1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0059 0.7736 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2440 -1.0339 0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1205 -1.4823 -0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1705 1.5138 0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3574 -0.7707 0.5407 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