3-(2-oxocyclohexyl)cyclohexane-1,2-dione

C12H16O3 — CID 11041975

IUPAC3-(2-oxocyclohexyl)cyclohexane-1,2-dione
SMILESO=C1CCCC(C2CCCCC2=O)C1=O
InChIInChI=1S/C12H16O3/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h8-9H,1-7H2
InChIKeyIDSKANSEKCNTOI-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.68
Rot. Bonds1

About 3-(2-oxocyclohexyl)cyclohexane-1,2-dione

3-(2-oxocyclohexyl)cyclohexane-1,2-dione (PubChem CID 11041975) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-(2-oxocyclohexyl)cyclohexane-1,2-dione.

Molecular Properties

Compound Name3-(2-oxocyclohexyl)cyclohexane-1,2-dione
PubChem CID11041975
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name3-(2-oxocyclohexyl)cyclohexane-1,2-dione
SMILESO=C1CCCC(C2CCCCC2=O)C1=O
InChIInChI=1S/C12H16O3/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h8-9H,1-7H2
InChIKeyIDSKANSEKCNTOI-UHFFFAOYSA-N
XLogP1.68
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-(2-oxocyclohexyl)cyclohexane-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,8aR)-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-dione
CID 12696314
(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
CID 13235574
(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
CID 13235573
(3aR,10aS)-2,3,3a,5,6,7,8,9,10,10a-decahydro-1H-cyclopenta[9]annulen-4-one
CID 102063189
(8S)-bicyclo[6.1.0]nonan-2-one
CID 90487048
bicyclo[13.1.0]hexadecan-2-one
CID 543951
(1S,6R)-bicyclo[4.1.0]heptan-2-one
CID 10920468
3,4,4a,5,7,8,9,9a-octahydro-2H-benzo[7]annulene-1,6-dione
CID 13403967
1H-azepine;3-cyclooctylcyclooctane-1,2-dione
CID 174470263
1,2,3,4,4a,6a,7,8,9,10,10a,12a-dodecahydrotetracene-5,6,11,12-tetrone
CID 57353248
(6R)-6-[(1R)-2-oxocyclohexyl]cyclohex-2-en-1-one
CID 102033083
(4aR,4bR,8aR,10aR)-2,3,4,4a,4b,5,6,7,8a,9,10,10a-dodecahydrophenanthrene-1,8-dione
CID 102156481

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxocyclohexyl)cyclohexane-1,2-dione?
The IUPAC name of 3-(2-oxocyclohexyl)cyclohexane-1,2-dione (CID 11041975) is 3-(2-oxocyclohexyl)cyclohexane-1,2-dione.
What is the SMILES notation for 3-(2-oxocyclohexyl)cyclohexane-1,2-dione?
The canonical SMILES for 3-(2-oxocyclohexyl)cyclohexane-1,2-dione is O=C1CCCC(C2CCCCC2=O)C1=O.
What is the InChIKey of 3-(2-oxocyclohexyl)cyclohexane-1,2-dione?
The InChIKey is IDSKANSEKCNTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h8-9H,1-7H2.
What are the key properties of 3-(2-oxocyclohexyl)cyclohexane-1,2-dione?
3-(2-oxocyclohexyl)cyclohexane-1,2-dione has a molecular weight of 208.26 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxocyclohexyl)cyclohexane-1,2-dione is sourced from PubChem (CID 11041975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).