3,3-dimethyl-6-phenyloxan-2-one

C13H16O2 — CID 171853852

IUPAC3,3-dimethyl-6-phenyloxan-2-one
SMILESCC1(C)CCC(c2ccccc2)OC1=O
InChIInChI=1S/C13H16O2/c1-13(2)9-8-11(15-12(13)14)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3
InChIKeyWLZYVQFIMMRJHP-UHFFFAOYSA-N
MW204.27 g/mol
LogP3.09
Rot. Bonds1

About 3,3-dimethyl-6-phenyloxan-2-one

3,3-dimethyl-6-phenyloxan-2-one (PubChem CID 171853852) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 3,3-dimethyl-6-phenyloxan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-6-phenyloxan-2-one
PubChem CID171853852
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name3,3-dimethyl-6-phenyloxan-2-one
SMILESCC1(C)CCC(c2ccccc2)OC1=O
InChIInChI=1S/C13H16O2/c1-13(2)9-8-11(15-12(13)14)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3
InChIKeyWLZYVQFIMMRJHP-UHFFFAOYSA-N
XLogP3.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-phenyl-1,3-dioxan-2-one
CID 14661659
5-phenyloxolan-2-one
CID 13884
(5S)-3,3-dimethyl-5-(4-methylphenyl)oxolan-2-one
CID 155934344
(5S)-5-(4-bromophenyl)-3,3-dimethyloxolan-2-one
CID 155935062
(6R,7S)-6,7-diphenyl-5,8-dioxaspiro[2.6]nonane-4,9-dione
CID 139042269
(2S,7aS)-4,6,6-trimethyl-2-phenyl-7,7a-dihydro-1,3-benzodioxol-5-one
CID 135150539
(4S)-4-methyl-2-phenyloxan-4-ol
CID 121291453
4,4-dimethyl-2-phenyl-2,3-dihydrochromene
CID 54282692
5-phenyloxolane-2,3-dione
CID 14450727
(1S)-4,4-dimethyl-1-phenyl-2-oxaspiro[5.5]undecane-3,5-dione
CID 706721
(2S)-2-phenyl-1-oxaspiro[4.5]decan-4-one
CID 7070990
2,2-dimethyl-8-phenyl-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one
CID 10957812

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-phenyloxan-2-one?
The IUPAC name of 3,3-dimethyl-6-phenyloxan-2-one (CID 171853852) is 3,3-dimethyl-6-phenyloxan-2-one.
What is the SMILES notation for 3,3-dimethyl-6-phenyloxan-2-one?
The canonical SMILES for 3,3-dimethyl-6-phenyloxan-2-one is CC1(C)CCC(c2ccccc2)OC1=O.
What is the InChIKey of 3,3-dimethyl-6-phenyloxan-2-one?
The InChIKey is WLZYVQFIMMRJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-13(2)9-8-11(15-12(13)14)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3.
What are the key properties of 3,3-dimethyl-6-phenyloxan-2-one?
3,3-dimethyl-6-phenyloxan-2-one has a molecular weight of 204.27 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-phenyloxan-2-one is sourced from PubChem (CID 171853852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).