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
1.2538 0.3109 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5219 -0.8651 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7577 -0.6982 -0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4135 0.5755 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6281 0.6927 -0.4507 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7636 0.5945 1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3356 0.1199 0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0860 1.1504 -0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0624 -1.7739 -0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3461 -1.5381 -0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8778 1.4314 0.1946 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