2,2-dimethyl-6-(1-oxo-1-phenylbutan-2-yl)-1,3-dioxin-4-one

C16H18O4 — CID 11300299

IUPAC2,2-dimethyl-6-(1-oxo-1-phenylbutan-2-yl)-1,3-dioxin-4-one
SMILESCCC(C(=O)c1ccccc1)C1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C16H18O4/c1-4-12(15(18)11-8-6-5-7-9-11)13-10-14(17)20-16(2,3)19-13/h5-10,12H,4H2,1-3H3
InChIKeyRUOMVWIJPUYDFH-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.09
Rot. Bonds4

About 2,2-dimethyl-6-(1-oxo-1-phenylbutan-2-yl)-1,3-dioxin-4-one

2,2-dimethyl-6-(1-oxo-1-phenylbutan-2-yl)-1,3-dioxin-4-one (PubChem CID 11300299) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2,2-dimethyl-6-(1-oxo-1-phenylbutan-2-yl)-1,3-dioxin-4-one.

Molecular Properties

Compound Name2,2-dimethyl-6-(1-oxo-1-phenylbutan-2-yl)-1,3-dioxin-4-one
PubChem CID11300299
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name2,2-dimethyl-6-(1-oxo-1-phenylbutan-2-yl)-1,3-dioxin-4-one
SMILESCCC(C(=O)c1ccccc1)C1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C16H18O4/c1-4-12(15(18)11-8-6-5-7-9-11)13-10-14(17)20-16(2,3)19-13/h5-10,12H,4H2,1-3H3
InChIKeyRUOMVWIJPUYDFH-UHFFFAOYSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,2-dimethyl-6-(1-oxo-1-phenylbutan-2-yl)-1,3-dioxin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethyl-6-[(2R)-1-phenylbutan-2-yl]-1,3-dioxin-4-one
CID 11780245
2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968
6-(2-hydroxy-2-phenylethyl)-2,2-dimethyl-1,3-dioxin-4-one
CID 6710162
(2R)-1-(4-hydroxyphenyl)-2-phenylbutan-1-one
CID 914909
(2S)-2-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 93090141
2-benzylsulfanyl-1-phenylbutan-1-one
CID 13220723
1-(4-iodophenyl)-2-phenylbutan-1-one
CID 11772471
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylbutan-1-one
CID 22290602
N-[2-(1-oxo-1-phenylbutan-2-yl)phenyl]benzamide
CID 134947552
2-(3-chloropyrazin-2-yl)-1-phenylbutan-1-one
CID 11977372
N-ethyl-2-(1-oxo-1-phenylbutan-2-yl)sulfanylacetamide
CID 114234064
2,2-bis(ethylsulfanyl)-1-phenylethanone
CID 12815307

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(1-oxo-1-phenylbutan-2-yl)-1,3-dioxin-4-one?
The IUPAC name of 2,2-dimethyl-6-(1-oxo-1-phenylbutan-2-yl)-1,3-dioxin-4-one (CID 11300299) is 2,2-dimethyl-6-(1-oxo-1-phenylbutan-2-yl)-1,3-dioxin-4-one.
What is the SMILES notation for 2,2-dimethyl-6-(1-oxo-1-phenylbutan-2-yl)-1,3-dioxin-4-one?
The canonical SMILES for 2,2-dimethyl-6-(1-oxo-1-phenylbutan-2-yl)-1,3-dioxin-4-one is CCC(C(=O)c1ccccc1)C1=CC(=O)OC(C)(C)O1.
What is the InChIKey of 2,2-dimethyl-6-(1-oxo-1-phenylbutan-2-yl)-1,3-dioxin-4-one?
The InChIKey is RUOMVWIJPUYDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-4-12(15(18)11-8-6-5-7-9-11)13-10-14(17)20-16(2,3)19-13/h5-10,12H,4H2,1-3H3.
What are the key properties of 2,2-dimethyl-6-(1-oxo-1-phenylbutan-2-yl)-1,3-dioxin-4-one?
2,2-dimethyl-6-(1-oxo-1-phenylbutan-2-yl)-1,3-dioxin-4-one has a molecular weight of 274.32 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(1-oxo-1-phenylbutan-2-yl)-1,3-dioxin-4-one is sourced from PubChem (CID 11300299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).