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
0.1737 2.3655 -0.5677 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1160 1.1762 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2490 0.2971 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8490 -0.9688 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5879 -1.0079 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2810 -1.9410 -0.6879 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0844 0.3576 0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2716 0.5900 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4398 -1.8745 0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1686 0.3545 1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9772 0.6511 -0.3801 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