3,3-dimethyl-2-phenyl-2H-pyran-4-one

C13H14O2 — CID 132511833

IUPAC3,3-dimethyl-2-phenyl-2H-pyran-4-one
SMILESCC1(C)C(=O)C=COC1c1ccccc1
InChIInChI=1S/C13H14O2/c1-13(2)11(14)8-9-15-12(13)10-6-4-3-5-7-10/h3-9,12H,1-2H3
InChIKeyUUFHHZREYKYMCH-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.87
Rot. Bonds1

About 3,3-dimethyl-2-phenyl-2H-pyran-4-one

3,3-dimethyl-2-phenyl-2H-pyran-4-one (PubChem CID 132511833) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 3,3-dimethyl-2-phenyl-2H-pyran-4-one.

Molecular Properties

Compound Name3,3-dimethyl-2-phenyl-2H-pyran-4-one
PubChem CID132511833
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name3,3-dimethyl-2-phenyl-2H-pyran-4-one
SMILESCC1(C)C(=O)C=COC1c1ccccc1
InChIInChI=1S/C13H14O2/c1-13(2)11(14)8-9-15-12(13)10-6-4-3-5-7-10/h3-9,12H,1-2H3
InChIKeyUUFHHZREYKYMCH-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 11031103
4-hydroxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one
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(3S,4R)-3-methoxy-3-methyl-4-phenyloxetan-2-one
CID 10058396
(1R,5S,6S)-5-methyl-6-phenyl-2,7-dioxabicyclo[3.2.0]hept-3-ene
CID 102356324
2-phenyl-1-oxaspiro[2.4]hept-5-en-4-one
CID 132501821
(2S,3S,4S)-2-hydroxy-2,5,5-trimethyl-3,4-diphenylcyclopentan-1-one
CID 102142694
3-methyl-4,4,5-triphenyl-1,3-oxazolidin-2-one
CID 67774392
(2R,3S)-2-methyl-3-phenyloxirane-2-carboxamide
CID 11240789
3,3-dichloro-4-phenyloxetan-2-one
CID 12622625
[(2S)-2-methyl-3-phenyloxiran-2-yl]methanol
CID 146013976
(4R)-3,3-dimethyl-4-phenylazetidin-2-one
CID 7034516
2,2-diphenylfuran-3-one
CID 154310558

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-phenyl-2H-pyran-4-one?
The IUPAC name of 3,3-dimethyl-2-phenyl-2H-pyran-4-one (CID 132511833) is 3,3-dimethyl-2-phenyl-2H-pyran-4-one.
What is the SMILES notation for 3,3-dimethyl-2-phenyl-2H-pyran-4-one?
The canonical SMILES for 3,3-dimethyl-2-phenyl-2H-pyran-4-one is CC1(C)C(=O)C=COC1c1ccccc1.
What is the InChIKey of 3,3-dimethyl-2-phenyl-2H-pyran-4-one?
The InChIKey is UUFHHZREYKYMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-13(2)11(14)8-9-15-12(13)10-6-4-3-5-7-10/h3-9,12H,1-2H3.
What are the key properties of 3,3-dimethyl-2-phenyl-2H-pyran-4-one?
3,3-dimethyl-2-phenyl-2H-pyran-4-one has a molecular weight of 202.25 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-phenyl-2H-pyran-4-one is sourced from PubChem (CID 132511833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).