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
-1.3400 0.2934 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4087 -0.8175 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9007 -0.6827 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5223 0.5561 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8057 1.5468 0.5335 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1095 1.1222 -0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3019 0.6804 1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3890 -0.0093 -0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8103 -1.7613 -0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5415 -1.5277 -0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5892 0.5994 0.3994 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