2-benzyl-2,6-dimethyloxane-3,4-dione

C14H16O3 — CID 123758723

IUPAC2-benzyl-2,6-dimethyloxane-3,4-dione
SMILESCC1CC(=O)C(=O)C(C)(Cc2ccccc2)O1
InChIInChI=1S/C14H16O3/c1-10-8-12(15)13(16)14(2,17-10)9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyXINPLQCPOJQEKV-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.93
Rot. Bonds2

About 2-benzyl-2,6-dimethyloxane-3,4-dione

2-benzyl-2,6-dimethyloxane-3,4-dione (PubChem CID 123758723) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-benzyl-2,6-dimethyloxane-3,4-dione.

Molecular Properties

Compound Name2-benzyl-2,6-dimethyloxane-3,4-dione
PubChem CID123758723
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name2-benzyl-2,6-dimethyloxane-3,4-dione
SMILESCC1CC(=O)C(=O)C(C)(Cc2ccccc2)O1
InChIInChI=1S/C14H16O3/c1-10-8-12(15)13(16)14(2,17-10)9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyXINPLQCPOJQEKV-UHFFFAOYSA-N
XLogP1.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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2,2-dibenzyl-3,4-dimethyloxetan-3-amine
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CID 102513519
5-benzyl-5-methyl-4-oxofuran-2-carboxylic acid
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(1S,4S)-3,3-dibenzylbicyclo[2.2.1]heptan-2-one
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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2,6-dimethyloxane-3,4-dione?
The IUPAC name of 2-benzyl-2,6-dimethyloxane-3,4-dione (CID 123758723) is 2-benzyl-2,6-dimethyloxane-3,4-dione.
What is the SMILES notation for 2-benzyl-2,6-dimethyloxane-3,4-dione?
The canonical SMILES for 2-benzyl-2,6-dimethyloxane-3,4-dione is CC1CC(=O)C(=O)C(C)(Cc2ccccc2)O1.
What is the InChIKey of 2-benzyl-2,6-dimethyloxane-3,4-dione?
The InChIKey is XINPLQCPOJQEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-10-8-12(15)13(16)14(2,17-10)9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 2-benzyl-2,6-dimethyloxane-3,4-dione?
2-benzyl-2,6-dimethyloxane-3,4-dione has a molecular weight of 232.28 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2,6-dimethyloxane-3,4-dione is sourced from PubChem (CID 123758723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).