5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione

C15H18O2 — CID 792848

IUPAC5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
SMILESCc1cc(C)c(C2CC(=O)CC(=O)C2)c(C)c1
InChIInChI=1S/C15H18O2/c1-9-4-10(2)15(11(3)5-9)12-6-13(16)8-14(17)7-12/h4-5,12H,6-8H2,1-3H3
InChIKeyRGCPDRWZRFMXHQ-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.02
Rot. Bonds1

About 5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione

5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione (PubChem CID 792848) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
PubChem CID792848
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
SMILESCc1cc(C)c(C2CC(=O)CC(=O)C2)c(C)c1
InChIInChI=1S/C15H18O2/c1-9-4-10(2)15(11(3)5-9)12-6-13(16)8-14(17)7-12/h4-5,12H,6-8H2,1-3H3
InChIKeyRGCPDRWZRFMXHQ-UHFFFAOYSA-N
XLogP3.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.02
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-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione?
The IUPAC name of 5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione (CID 792848) is 5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione?
The canonical SMILES for 5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione is Cc1cc(C)c(C2CC(=O)CC(=O)C2)c(C)c1.
What is the InChIKey of 5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione?
The InChIKey is RGCPDRWZRFMXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c1-9-4-10(2)15(11(3)5-9)12-6-13(16)8-14(17)7-12/h4-5,12H,6-8H2,1-3H3.
What are the key properties of 5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione?
5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione has a molecular weight of 230.31 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione is sourced from PubChem (CID 792848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).