5,5-dimethyl-2-[(2-oxocyclohexyl)methyl]cyclohexane-1,3-dione

C15H22O3 — CID 3746858

IUPAC5,5-dimethyl-2-[(2-oxocyclohexyl)methyl]cyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(CC2CCCCC2=O)C(=O)C1
InChIInChI=1S/C15H22O3/c1-15(2)8-13(17)11(14(18)9-15)7-10-5-3-4-6-12(10)16/h10-11H,3-9H2,1-2H3
InChIKeyJDNDXACIZAUABS-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.71
Rot. Bonds2

About 5,5-dimethyl-2-[(2-oxocyclohexyl)methyl]cyclohexane-1,3-dione

5,5-dimethyl-2-[(2-oxocyclohexyl)methyl]cyclohexane-1,3-dione (PubChem CID 3746858) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 5,5-dimethyl-2-[(2-oxocyclohexyl)methyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name5,5-dimethyl-2-[(2-oxocyclohexyl)methyl]cyclohexane-1,3-dione
PubChem CID3746858
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name5,5-dimethyl-2-[(2-oxocyclohexyl)methyl]cyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(CC2CCCCC2=O)C(=O)C1
InChIInChI=1S/C15H22O3/c1-15(2)8-13(17)11(14(18)9-15)7-10-5-3-4-6-12(10)16/h10-11H,3-9H2,1-2H3
InChIKeyJDNDXACIZAUABS-UHFFFAOYSA-N
XLogP2.71
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[(2-oxocyclohexyl)methyl]cyclohexane-1,3-dione?
The IUPAC name of 5,5-dimethyl-2-[(2-oxocyclohexyl)methyl]cyclohexane-1,3-dione (CID 3746858) is 5,5-dimethyl-2-[(2-oxocyclohexyl)methyl]cyclohexane-1,3-dione.
What is the SMILES notation for 5,5-dimethyl-2-[(2-oxocyclohexyl)methyl]cyclohexane-1,3-dione?
The canonical SMILES for 5,5-dimethyl-2-[(2-oxocyclohexyl)methyl]cyclohexane-1,3-dione is CC1(C)CC(=O)C(CC2CCCCC2=O)C(=O)C1.
What is the InChIKey of 5,5-dimethyl-2-[(2-oxocyclohexyl)methyl]cyclohexane-1,3-dione?
The InChIKey is JDNDXACIZAUABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-15(2)8-13(17)11(14(18)9-15)7-10-5-3-4-6-12(10)16/h10-11H,3-9H2,1-2H3.
What are the key properties of 5,5-dimethyl-2-[(2-oxocyclohexyl)methyl]cyclohexane-1,3-dione?
5,5-dimethyl-2-[(2-oxocyclohexyl)methyl]cyclohexane-1,3-dione has a molecular weight of 250.34 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[(2-oxocyclohexyl)methyl]cyclohexane-1,3-dione is sourced from PubChem (CID 3746858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).