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
-1.7116 -0.1223 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2797 -0.2274 -0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6124 0.2235 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0417 0.1553 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8931 0.5836 0.9502 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0353 0.9246 -0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9286 -0.4390 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3016 -0.8186 -0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0574 -0.6591 -1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3194 0.6647 1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3327 -0.2853 -0.8038 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