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
1.5885 0.0466 0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4393 0.2821 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7262 -0.2504 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9151 -0.0689 -0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9873 -0.6014 -0.4064 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0010 1.0491 0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3844 -0.5020 0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3023 -0.5017 1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5706 0.8797 -1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7731 -0.8300 0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8843 0.4969 -1.6615 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