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
1.1409 0.7091 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6460 -0.6592 0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6167 -0.9342 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4986 0.0796 -0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7099 -0.1954 -0.5523 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8852 1.0159 -0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2598 0.7540 0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6621 1.4422 0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3645 -1.3800 0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9833 -1.9145 0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1499 1.0825 -0.5933 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