3,3,5,5-tetramethyl-6-(2-phenylethenyl)oxane-2,4-dione

C17H20O3 — CID 2946381

IUPAC3,3,5,5-tetramethyl-6-(2-phenylethenyl)oxane-2,4-dione
SMILESCC1(C)C(=O)OC(C=Cc2ccccc2)C(C)(C)C1=O
InChIInChI=1S/C17H20O3/c1-16(2)13(11-10-12-8-6-5-7-9-12)20-15(19)17(3,4)14(16)18/h5-11,13H,1-4H3
InChIKeyYQWOSVOZJKCJSC-UHFFFAOYSA-N
MW272.34 g/mol
LogP3.25
Rot. Bonds2

About 3,3,5,5-tetramethyl-6-(2-phenylethenyl)oxane-2,4-dione

3,3,5,5-tetramethyl-6-(2-phenylethenyl)oxane-2,4-dione (PubChem CID 2946381) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is 3,3,5,5-tetramethyl-6-(2-phenylethenyl)oxane-2,4-dione.

Molecular Properties

Compound Name3,3,5,5-tetramethyl-6-(2-phenylethenyl)oxane-2,4-dione
PubChem CID2946381
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name3,3,5,5-tetramethyl-6-(2-phenylethenyl)oxane-2,4-dione
SMILESCC1(C)C(=O)OC(C=Cc2ccccc2)C(C)(C)C1=O
InChIInChI=1S/C17H20O3/c1-16(2)13(11-10-12-8-6-5-7-9-12)20-15(19)17(3,4)14(16)18/h5-11,13H,1-4H3
InChIKeyYQWOSVOZJKCJSC-UHFFFAOYSA-N
XLogP3.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(6S)-6-(2-iodophenyl)-3,3,5,5-tetramethyloxane-2,4-dione
CID 1016627
5,5-difluoro-4-hydroxy-6-[(E)-2-phenylethenyl]oxan-2-one
CID 56840412
5,5-dimethyl-2-[(E)-2-phenylethenyl]-1,3-dioxane
CID 6043851
2-[(E)-2-phenylethenyl]cyclopropan-1-one
CID 141437037
(1S)-4,4-dimethyl-1-phenyl-2-oxaspiro[5.5]undecane-3,5-dione
CID 706721
(4S,5R)-5-[(E)-2-phenylethenyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 102013687
(4R,5S,6R)-2,2,4,5-tetramethyl-6-[(E)-2-phenylethenyl]-1,3-dioxane
CID 11673198
(6R)-6-(4-methoxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione
CID 723175
5,5-dimethyl-2-(2-phenylethenyl)-3-phenylmethoxy-1,3-oxazolidin-4-one
CID 141466755
(5S)-2,2-dimethyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1,3-dioxolan-4-one
CID 125479499
(2S,5R)-2-tert-butyl-5-methyl-5-[(E)-3-phenylprop-2-enyl]-1,3-dioxolan-4-one
CID 11630460
(1R,2R,3S,7S,9R)-2,5,5,10,10-pentamethyl-3-[(E)-2-phenylethenyl]-4,6-dioxatricyclo[7.1.1.02,7]undecane
CID 101240775

Frequently Asked Questions

What is the IUPAC name of 3,3,5,5-tetramethyl-6-(2-phenylethenyl)oxane-2,4-dione?
The IUPAC name of 3,3,5,5-tetramethyl-6-(2-phenylethenyl)oxane-2,4-dione (CID 2946381) is 3,3,5,5-tetramethyl-6-(2-phenylethenyl)oxane-2,4-dione.
What is the SMILES notation for 3,3,5,5-tetramethyl-6-(2-phenylethenyl)oxane-2,4-dione?
The canonical SMILES for 3,3,5,5-tetramethyl-6-(2-phenylethenyl)oxane-2,4-dione is CC1(C)C(=O)OC(C=Cc2ccccc2)C(C)(C)C1=O.
What is the InChIKey of 3,3,5,5-tetramethyl-6-(2-phenylethenyl)oxane-2,4-dione?
The InChIKey is YQWOSVOZJKCJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-16(2)13(11-10-12-8-6-5-7-9-12)20-15(19)17(3,4)14(16)18/h5-11,13H,1-4H3.
What are the key properties of 3,3,5,5-tetramethyl-6-(2-phenylethenyl)oxane-2,4-dione?
3,3,5,5-tetramethyl-6-(2-phenylethenyl)oxane-2,4-dione has a molecular weight of 272.34 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,5-tetramethyl-6-(2-phenylethenyl)oxane-2,4-dione is sourced from PubChem (CID 2946381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).