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
-1.7170 -0.0027 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3138 0.4009 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6834 -0.4604 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0662 -0.0382 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3610 1.1735 0.2425 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3432 0.5272 0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8644 -1.0871 0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1154 0.2612 -1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0895 1.4661 0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4472 -1.5035 -0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8855 -0.7368 0.0667 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