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
-1.3106 -0.4102 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4912 0.8111 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8300 0.7832 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5713 -0.4517 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9974 -1.5579 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3810 -0.1575 0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0370 -1.0243 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2160 -1.0047 -0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9905 1.7630 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3928 1.6970 -0.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6348 -0.4479 -0.1961 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