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

C14H16O3 — CID 3132957

IUPAC3,5,5-trimethyl-6-phenyloxane-2,4-dione
SMILESCC1C(=O)OC(c2ccccc2)C(C)(C)C1=O
InChIInChI=1S/C14H16O3/c1-9-11(15)14(2,3)12(17-13(9)16)10-7-5-4-6-8-10/h4-9,12H,1-3H3
InChIKeyUMJRKBNYWMJTJT-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.52
Rot. Bonds1

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

3,5,5-trimethyl-6-phenyloxane-2,4-dione (PubChem CID 3132957) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3,5,5-trimethyl-6-phenyloxane-2,4-dione.

Molecular Properties

Compound Name3,5,5-trimethyl-6-phenyloxane-2,4-dione
PubChem CID3132957
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name3,5,5-trimethyl-6-phenyloxane-2,4-dione
SMILESCC1C(=O)OC(c2ccccc2)C(C)(C)C1=O
InChIInChI=1S/C14H16O3/c1-9-11(15)14(2,3)12(17-13(9)16)10-7-5-4-6-8-10/h4-9,12H,1-3H3
InChIKeyUMJRKBNYWMJTJT-UHFFFAOYSA-N
XLogP2.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.52
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 3,5,5-trimethyl-6-phenyloxane-2,4-dione?
The IUPAC name of 3,5,5-trimethyl-6-phenyloxane-2,4-dione (CID 3132957) is 3,5,5-trimethyl-6-phenyloxane-2,4-dione.
What is the SMILES notation for 3,5,5-trimethyl-6-phenyloxane-2,4-dione?
The canonical SMILES for 3,5,5-trimethyl-6-phenyloxane-2,4-dione is CC1C(=O)OC(c2ccccc2)C(C)(C)C1=O.
What is the InChIKey of 3,5,5-trimethyl-6-phenyloxane-2,4-dione?
The InChIKey is UMJRKBNYWMJTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-9-11(15)14(2,3)12(17-13(9)16)10-7-5-4-6-8-10/h4-9,12H,1-3H3.
What are the key properties of 3,5,5-trimethyl-6-phenyloxane-2,4-dione?
3,5,5-trimethyl-6-phenyloxane-2,4-dione has a molecular weight of 232.28 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-6-phenyloxane-2,4-dione is sourced from PubChem (CID 3132957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).