Monomers
4-Cyclopentene-1,3-dione
Identifiers
IUPAC name
cyclopent-4-ene-1,3-dione
InchI
InChI=1S/C5H4O2/c6-4-1-2-5(7)3-4/h1-2H,3H2
InchI Key
MCFZBCCYOPSZLG-UHFFFAOYSA-N
SMILES
O=C1C=CC(=O)C1
Canonical SMILES
C1C(=O)C=CC1=O
Isomeric SMILES
C1C(=O)C=CC1=O
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C5H4O2
Heavy Atom Count
7
Molecular Weight
96.085
Exact Molecular Weight
96.0211
Valence Electrons
36
Radical Electrons
0
tPSA
34.14
MolLogP
0.0845
H Bond Acceptors
2
H Bond Donors
0
Aliphatic Carbocycles
1
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
1
Aromatic Rings
0
MOL File
RDKit 3D
11 11 0 0 0 0 0 0 0 0999 V2000
-0.7807 2.2338 0.6067 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3185 1.1274 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0740 0.6892 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1302 -0.6372 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2420 -1.1581 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5913 -2.3206 0.4460 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0919 -0.0258 -0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9205 1.3900 0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0227 -1.2523 0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1190 -0.0714 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0040 0.0249 -1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
5 7 1 0
7 2 1 0
3 8 1 0
4 9 1 0
7 10 1 0
7 11 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers