6-methyl-6-phenyloxane-2,3,5-trione

C12H10O4 — CID 12840341

IUPAC6-methyl-6-phenyloxane-2,3,5-trione
SMILESCC1(c2ccccc2)OC(=O)C(=O)CC1=O
InChIInChI=1S/C12H10O4/c1-12(8-5-3-2-4-6-8)10(14)7-9(13)11(15)16-12/h2-6H,7H2,1H3
InChIKeyGDKOBJLHXQAZLT-UHFFFAOYSA-N
MW218.21 g/mol
LogP0.99
Rot. Bonds1

About 6-methyl-6-phenyloxane-2,3,5-trione

6-methyl-6-phenyloxane-2,3,5-trione (PubChem CID 12840341) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is 6-methyl-6-phenyloxane-2,3,5-trione.

Molecular Properties

Compound Name6-methyl-6-phenyloxane-2,3,5-trione
PubChem CID12840341
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Name6-methyl-6-phenyloxane-2,3,5-trione
SMILESCC1(c2ccccc2)OC(=O)C(=O)CC1=O
InChIInChI=1S/C12H10O4/c1-12(8-5-3-2-4-6-8)10(14)7-9(13)11(15)16-12/h2-6H,7H2,1H3
InChIKeyGDKOBJLHXQAZLT-UHFFFAOYSA-N
XLogP0.99
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

5-Methyl-5-phenyloxolan-2-one
CID 88864
2-Furoic acid, tetrahydro-5-oxo-2-phenyl-, sodium salt
CID 23708901
2-Oxo-1-phenylpropyl acetate
CID 265985
2-Phenyloxane-2-carboxylic acid
CID 70455635
Methyl 2-(1-methoxy-1-oxo-2-phenylpropan-2-yl)oxy-2-methylpropanoate
CID 12282954
2-Methoxy-2-phenylcyclohexan-1-one
CID 186828
gamma-Ethyl-gamma-phenyl-butyrolactone
CID 189141
4-Acetoxy-4-(4-fluorophenyl)cyclohexanone
CID 22395366
4,4-Dimethyl-6,6-diphenyloxan-2-one
CID 680247
3-Methyl-1-oxo-isochroman-3-carboxylic acid methyl ester
CID 2956905
(2-Oxo-1-phenylbutyl) acetate
CID 12442572
(6S)-6-(4-fluorophenyl)-6-(iodomethyl)oxan-2-one
CID 49818568

Frequently Asked Questions

What is the IUPAC name of 6-methyl-6-phenyloxane-2,3,5-trione?
The IUPAC name of 6-methyl-6-phenyloxane-2,3,5-trione (CID 12840341) is 6-methyl-6-phenyloxane-2,3,5-trione.
What is the SMILES notation for 6-methyl-6-phenyloxane-2,3,5-trione?
The canonical SMILES for 6-methyl-6-phenyloxane-2,3,5-trione is CC1(c2ccccc2)OC(=O)C(=O)CC1=O.
What is the InChIKey of 6-methyl-6-phenyloxane-2,3,5-trione?
The InChIKey is GDKOBJLHXQAZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4/c1-12(8-5-3-2-4-6-8)10(14)7-9(13)11(15)16-12/h2-6H,7H2,1H3.
What are the key properties of 6-methyl-6-phenyloxane-2,3,5-trione?
6-methyl-6-phenyloxane-2,3,5-trione has a molecular weight of 218.21 g/mol, XLogP of 0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-6-phenyloxane-2,3,5-trione is sourced from PubChem (CID 12840341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).