5-methyl-5-phenylcyclohexane-1,3-dione

C13H14O2 — CID 21286276

IUPAC5-methyl-5-phenylcyclohexane-1,3-dione
SMILESCC1(c2ccccc2)CC(=O)CC(=O)C1
InChIInChI=1S/C13H14O2/c1-13(10-5-3-2-4-6-10)8-11(14)7-12(15)9-13/h2-6H,7-9H2,1H3
InChIKeyIYUHIAGDLSLWOQ-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.27
Rot. Bonds1

About 5-methyl-5-phenylcyclohexane-1,3-dione

5-methyl-5-phenylcyclohexane-1,3-dione (PubChem CID 21286276) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 5-methyl-5-phenylcyclohexane-1,3-dione.

Molecular Properties

Compound Name5-methyl-5-phenylcyclohexane-1,3-dione
PubChem CID21286276
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name5-methyl-5-phenylcyclohexane-1,3-dione
SMILESCC1(c2ccccc2)CC(=O)CC(=O)C1
InChIInChI=1S/C13H14O2/c1-13(10-5-3-2-4-6-10)8-11(14)7-12(15)9-13/h2-6H,7-9H2,1H3
InChIKeyIYUHIAGDLSLWOQ-UHFFFAOYSA-N
XLogP2.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.27
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-methyl-5-phenylcyclohexane-1,3-dione?
The IUPAC name of 5-methyl-5-phenylcyclohexane-1,3-dione (CID 21286276) is 5-methyl-5-phenylcyclohexane-1,3-dione.
What is the SMILES notation for 5-methyl-5-phenylcyclohexane-1,3-dione?
The canonical SMILES for 5-methyl-5-phenylcyclohexane-1,3-dione is CC1(c2ccccc2)CC(=O)CC(=O)C1.
What is the InChIKey of 5-methyl-5-phenylcyclohexane-1,3-dione?
The InChIKey is IYUHIAGDLSLWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-13(10-5-3-2-4-6-10)8-11(14)7-12(15)9-13/h2-6H,7-9H2,1H3.
What are the key properties of 5-methyl-5-phenylcyclohexane-1,3-dione?
5-methyl-5-phenylcyclohexane-1,3-dione has a molecular weight of 202.25 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-phenylcyclohexane-1,3-dione is sourced from PubChem (CID 21286276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).