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
-0.4902 -2.2347 0.7697 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1366 -1.1240 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1924 -0.5495 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0701 0.7594 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3352 1.1389 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8702 2.2763 0.0135 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0754 -0.1358 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1068 -1.1340 0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8871 1.4713 -0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0615 -0.1339 0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2874 -0.3339 -1.3363 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