2,6,6-trimethyl-2-(2-phenylethyl)-1,3-dioxan-4-one

C15H20O3 — CID 71368033

IUPAC2,6,6-trimethyl-2-(2-phenylethyl)-1,3-dioxan-4-one
SMILESCC1(C)CC(=O)OC(C)(CCc2ccccc2)O1
InChIInChI=1S/C15H20O3/c1-14(2)11-13(16)17-15(3,18-14)10-9-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3
InChIKeyVTVIXGWAWKYCSX-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.08
Rot. Bonds3

About 2,6,6-trimethyl-2-(2-phenylethyl)-1,3-dioxan-4-one

2,6,6-trimethyl-2-(2-phenylethyl)-1,3-dioxan-4-one (PubChem CID 71368033) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 2,6,6-trimethyl-2-(2-phenylethyl)-1,3-dioxan-4-one.

Molecular Properties

Compound Name2,6,6-trimethyl-2-(2-phenylethyl)-1,3-dioxan-4-one
PubChem CID71368033
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name2,6,6-trimethyl-2-(2-phenylethyl)-1,3-dioxan-4-one
SMILESCC1(C)CC(=O)OC(C)(CCc2ccccc2)O1
InChIInChI=1S/C15H20O3/c1-14(2)11-13(16)17-15(3,18-14)10-9-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3
InChIKeyVTVIXGWAWKYCSX-UHFFFAOYSA-N
XLogP3.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethyl-2-(2-phenylethyl)-1,3-dioxan-4-one?
The IUPAC name of 2,6,6-trimethyl-2-(2-phenylethyl)-1,3-dioxan-4-one (CID 71368033) is 2,6,6-trimethyl-2-(2-phenylethyl)-1,3-dioxan-4-one.
What is the SMILES notation for 2,6,6-trimethyl-2-(2-phenylethyl)-1,3-dioxan-4-one?
The canonical SMILES for 2,6,6-trimethyl-2-(2-phenylethyl)-1,3-dioxan-4-one is CC1(C)CC(=O)OC(C)(CCc2ccccc2)O1.
What is the InChIKey of 2,6,6-trimethyl-2-(2-phenylethyl)-1,3-dioxan-4-one?
The InChIKey is VTVIXGWAWKYCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-14(2)11-13(16)17-15(3,18-14)10-9-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3.
What are the key properties of 2,6,6-trimethyl-2-(2-phenylethyl)-1,3-dioxan-4-one?
2,6,6-trimethyl-2-(2-phenylethyl)-1,3-dioxan-4-one has a molecular weight of 248.32 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethyl-2-(2-phenylethyl)-1,3-dioxan-4-one is sourced from PubChem (CID 71368033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).