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
-1.3384 0.4724 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3979 -0.5996 -0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8391 -0.6824 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5006 0.2729 0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6853 0.1929 1.0444 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1228 0.5822 -0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8426 1.4312 0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8822 0.1058 0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8049 -1.3710 -1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4489 -1.5060 -0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9151 1.1017 1.0430 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