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
-1.3163 0.3114 0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4973 -0.7243 -0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8107 -0.6458 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5016 0.5350 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7486 0.6047 -0.1265 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0552 1.3384 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3869 0.0955 0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1076 0.2587 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9836 -1.6294 -0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3650 -1.4552 -0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9210 1.3112 0.4955 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