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
-1.7032 -0.1023 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2689 -0.4572 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6273 0.4664 -0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0425 0.1462 -0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4800 -1.0152 -0.3374 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3458 -0.9800 0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8266 0.4781 1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9971 0.5455 -0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0007 -1.4935 0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2624 1.4777 -0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7301 0.9342 -0.7440 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