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
1.3043 -0.2702 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4353 0.8470 -0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8435 0.7091 -0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4929 -0.5831 -0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8658 -1.6344 -0.1562 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9387 -0.7276 1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3185 0.1059 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3311 -1.0882 -0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8688 1.8270 -0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4466 1.5406 -0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5479 -0.7260 -0.7247 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