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

C14H16O3 — CID 5168343

IUPAC3,3,5-trimethyl-6-phenyloxane-2,4-dione
SMILESCC1C(=O)C(C)(C)C(=O)OC1c1ccccc1
InChIInChI=1S/C14H16O3/c1-9-11(10-7-5-4-6-8-10)17-13(16)14(2,3)12(9)15/h4-9,11H,1-3H3
InChIKeyALAYLHOMFJAZKV-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.52
Rot. Bonds1

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

3,3,5-trimethyl-6-phenyloxane-2,4-dione (PubChem CID 5168343) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3,3,5-trimethyl-6-phenyloxane-2,4-dione.

Molecular Properties

Compound Name3,3,5-trimethyl-6-phenyloxane-2,4-dione
PubChem CID5168343
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name3,3,5-trimethyl-6-phenyloxane-2,4-dione
SMILESCC1C(=O)C(C)(C)C(=O)OC1c1ccccc1
InChIInChI=1S/C14H16O3/c1-9-11(10-7-5-4-6-8-10)17-13(16)14(2,3)12(9)15/h4-9,11H,1-3H3
InChIKeyALAYLHOMFJAZKV-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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Related Compounds

Benzyl acetoacetate
CID 142266
1-Phenylethyl 2-methylpropanoate
CID 569214
alpha-Methylbenzyl butyrate
CID 570574
Benzyl laurate
CID 8791
Benzyl octanoate
CID 82511
1-Phenylpropyl butyrate
CID 61447
Benzyl caprate
CID 562246
Butanoic acid, 3-oxo-, 1-phenylethyl ester
CID 38515
Benzyl nonanoate
CID 80960
3,3,5,5-Tetramethyl-6-phenyldihydro-2H-pyran-2,4(3H)-dione
CID 534358
4,4-dimethyl-3-[(E)-2-phenylethenyl]-2-oxaspiro[5.5]undecane-1,5-dione
CID 5291593
dibenzyl 2-[(1R)-3-oxocyclohexyl]propanedioate
CID 11025308

Frequently Asked Questions

What is the IUPAC name of 3,3,5-trimethyl-6-phenyloxane-2,4-dione?
The IUPAC name of 3,3,5-trimethyl-6-phenyloxane-2,4-dione (CID 5168343) is 3,3,5-trimethyl-6-phenyloxane-2,4-dione.
What is the SMILES notation for 3,3,5-trimethyl-6-phenyloxane-2,4-dione?
The canonical SMILES for 3,3,5-trimethyl-6-phenyloxane-2,4-dione is CC1C(=O)C(C)(C)C(=O)OC1c1ccccc1.
What is the InChIKey of 3,3,5-trimethyl-6-phenyloxane-2,4-dione?
The InChIKey is ALAYLHOMFJAZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-9-11(10-7-5-4-6-8-10)17-13(16)14(2,3)12(9)15/h4-9,11H,1-3H3.
What are the key properties of 3,3,5-trimethyl-6-phenyloxane-2,4-dione?
3,3,5-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 3,3,5-trimethyl-6-phenyloxane-2,4-dione is sourced from PubChem (CID 5168343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).