3,3,5,5-tetramethyl-6-phenyloxane-2,4-dione

C15H18O3 — CID 534358

IUPAC3,3,5,5-tetramethyl-6-phenyloxane-2,4-dione
SMILESCC1(C)C(=O)OC(c2ccccc2)C(C)(C)C1=O
InChIInChI=1S/C15H18O3/c1-14(2)11(10-8-6-5-7-9-10)18-13(17)15(3,4)12(14)16/h5-9,11H,1-4H3
InChIKeyZQVPXIQBPCOQJJ-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.91
Rot. Bonds1

About 3,3,5,5-tetramethyl-6-phenyloxane-2,4-dione

3,3,5,5-tetramethyl-6-phenyloxane-2,4-dione (PubChem CID 534358) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3,3,5,5-tetramethyl-6-phenyloxane-2,4-dione.

Molecular Properties

Compound Name3,3,5,5-tetramethyl-6-phenyloxane-2,4-dione
PubChem CID534358
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name3,3,5,5-tetramethyl-6-phenyloxane-2,4-dione
SMILESCC1(C)C(=O)OC(c2ccccc2)C(C)(C)C1=O
InChIInChI=1S/C15H18O3/c1-14(2)11(10-8-6-5-7-9-10)18-13(17)15(3,4)12(14)16/h5-9,11H,1-4H3
InChIKeyZQVPXIQBPCOQJJ-UHFFFAOYSA-N
XLogP2.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.91
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 3,3,5,5-tetramethyl-6-phenyloxane-2,4-dione?
The IUPAC name of 3,3,5,5-tetramethyl-6-phenyloxane-2,4-dione (CID 534358) is 3,3,5,5-tetramethyl-6-phenyloxane-2,4-dione.
What is the SMILES notation for 3,3,5,5-tetramethyl-6-phenyloxane-2,4-dione?
The canonical SMILES for 3,3,5,5-tetramethyl-6-phenyloxane-2,4-dione is CC1(C)C(=O)OC(c2ccccc2)C(C)(C)C1=O.
What is the InChIKey of 3,3,5,5-tetramethyl-6-phenyloxane-2,4-dione?
The InChIKey is ZQVPXIQBPCOQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-14(2)11(10-8-6-5-7-9-10)18-13(17)15(3,4)12(14)16/h5-9,11H,1-4H3.
What are the key properties of 3,3,5,5-tetramethyl-6-phenyloxane-2,4-dione?
3,3,5,5-tetramethyl-6-phenyloxane-2,4-dione has a molecular weight of 246.31 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,5-tetramethyl-6-phenyloxane-2,4-dione is sourced from PubChem (CID 534358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).