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
-1.6186 0.4696 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2432 0.3813 0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5998 -0.4769 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9430 -0.5655 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2865 0.1655 1.2384 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2396 1.1671 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0327 -0.5698 -0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6586 0.7979 -1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0724 1.0012 1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2619 -1.1073 -1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6291 -1.2631 -0.1372 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