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
-1.7082 0.2635 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3880 -0.4197 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6995 0.3240 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0019 -0.3287 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0824 0.3354 -0.1604 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5043 -0.4290 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6432 1.0790 0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9445 0.6448 -0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3044 -1.4842 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6364 1.4224 -0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0725 -1.4074 -0.0996 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