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
-1.6792 -0.0157 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3587 -0.3416 -0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7174 0.3212 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0423 0.0493 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1784 -0.8546 -1.3215 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3519 -0.8995 0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5951 0.3799 1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1892 0.7799 -0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3021 -1.1310 -1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6310 1.1177 0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9072 0.5944 -0.1456 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