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
-1.7145 0.0886 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3248 -0.3471 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6714 0.2909 -0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0680 -0.1035 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3917 -1.0795 0.5145 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4633 -0.6764 0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9022 0.3899 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8904 1.0149 0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1003 -1.1942 0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4333 1.1492 -0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8312 0.4671 -0.6913 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