Monomers
Pent-3-en-2-one
Identifiers
IUPAC name
pent-3-en-2-one
InchI
InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3
InchI Key
LABTWGUMFABVFG-UHFFFAOYSA-N
SMILES
CC=CC(=O)C
Canonical SMILES
CC=CC(=O)C
Isomeric SMILES
CC=CC(=O)C
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C5H8O
Heavy Atom Count
6
Molecular Weight
84.118
Exact Molecular Weight
84.0575
Valence Electrons
34
Radical Electrons
0
tPSA
17.07
MolLogP
1.1515
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
14 13 0 0 0 0 0 0 0 0999 V2000
2.5141 -0.0876 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1208 -0.1051 0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0697 0.0188 -0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2601 -0.0072 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4804 -0.1461 1.5703 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4848 0.1313 -0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5968 -0.2991 -1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0004 0.8817 0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1203 -0.8633 0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9731 -0.2264 1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2600 0.1380 -1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2508 -0.6342 -0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2345 0.0872 -1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9448 1.1120 -0.2690 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
4 6 1 0
1 7 1 0
1 8 1 0
1 9 1 0
2 10 1 0
3 11 1 0
6 12 1 0
6 13 1 0
6 14 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers