5-(2,6-dimethylphenyl)cyclohexane-1,3-dione

C14H16O2 — CID 52939086

IUPAC5-(2,6-dimethylphenyl)cyclohexane-1,3-dione
SMILESCc1cccc(C)c1C1CC(=O)CC(=O)C1
InChIInChI=1S/C14H16O2/c1-9-4-3-5-10(2)14(9)11-6-12(15)8-13(16)7-11/h3-5,11H,6-8H2,1-2H3
InChIKeyYBWQRPSSVLQIRT-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.71
Rot. Bonds1

About 5-(2,6-dimethylphenyl)cyclohexane-1,3-dione

5-(2,6-dimethylphenyl)cyclohexane-1,3-dione (PubChem CID 52939086) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 5-(2,6-dimethylphenyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(2,6-dimethylphenyl)cyclohexane-1,3-dione
PubChem CID52939086
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name5-(2,6-dimethylphenyl)cyclohexane-1,3-dione
SMILESCc1cccc(C)c1C1CC(=O)CC(=O)C1
InChIInChI=1S/C14H16O2/c1-9-4-3-5-10(2)14(9)11-6-12(15)8-13(16)7-11/h3-5,11H,6-8H2,1-2H3
InChIKeyYBWQRPSSVLQIRT-UHFFFAOYSA-N
XLogP2.71
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2,6-dimethylphenyl)cyclohexane-1,3-dione?
The IUPAC name of 5-(2,6-dimethylphenyl)cyclohexane-1,3-dione (CID 52939086) is 5-(2,6-dimethylphenyl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-(2,6-dimethylphenyl)cyclohexane-1,3-dione?
The canonical SMILES for 5-(2,6-dimethylphenyl)cyclohexane-1,3-dione is Cc1cccc(C)c1C1CC(=O)CC(=O)C1.
What is the InChIKey of 5-(2,6-dimethylphenyl)cyclohexane-1,3-dione?
The InChIKey is YBWQRPSSVLQIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-9-4-3-5-10(2)14(9)11-6-12(15)8-13(16)7-11/h3-5,11H,6-8H2,1-2H3.
What are the key properties of 5-(2,6-dimethylphenyl)cyclohexane-1,3-dione?
5-(2,6-dimethylphenyl)cyclohexane-1,3-dione has a molecular weight of 216.28 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethylphenyl)cyclohexane-1,3-dione is sourced from PubChem (CID 52939086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).