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
1.7294 0.1944 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2655 0.3859 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6140 -0.5121 0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0232 -0.2242 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8944 -1.0732 0.4635 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1486 0.7082 -1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0338 -0.8668 -0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1374 0.7330 0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0816 1.3679 -0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3126 -1.4855 0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3888 0.7722 -0.1504 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