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
-0.3691 2.4029 0.3688 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1325 1.1808 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1727 0.5581 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0456 -0.7739 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3493 -1.1063 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8262 -2.1818 0.6975 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1293 0.0975 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1010 1.0889 -0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8390 -1.5134 -0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0387 0.2258 0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3133 0.0214 -1.2234 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