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
-1.2502 0.1292 -0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5431 0.3401 0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7367 0.0566 0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4769 -0.4644 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7043 -0.7406 -0.2199 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6646 0.6560 -1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3576 -0.9435 -0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2340 0.6411 -0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0414 0.7180 1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2335 0.2086 1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9394 -0.6012 -1.2240 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