2-(3,3-dimethyl-1-phenylbutan-2-yl)-2-ethyl-4-hydroxy-3H-pyran-6-one

C19H26O3 — CID 173319078

IUPAC2-(3,3-dimethyl-1-phenylbutan-2-yl)-2-ethyl-4-hydroxy-3H-pyran-6-one
SMILESCCC1(C(Cc2ccccc2)C(C)(C)C)CC(O)=CC(=O)O1
InChIInChI=1S/C19H26O3/c1-5-19(13-15(20)12-17(21)22-19)16(18(2,3)4)11-14-9-7-6-8-10-14/h6-10,12,16,20H,5,11,13H2,1-4H3
InChIKeyWUSHABAAUUFASH-UHFFFAOYSA-N
MW302.41 g/mol
LogP4.43
Rot. Bonds4

About 2-(3,3-dimethyl-1-phenylbutan-2-yl)-2-ethyl-4-hydroxy-3H-pyran-6-one

2-(3,3-dimethyl-1-phenylbutan-2-yl)-2-ethyl-4-hydroxy-3H-pyran-6-one (PubChem CID 173319078) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is 2-(3,3-dimethyl-1-phenylbutan-2-yl)-2-ethyl-4-hydroxy-3H-pyran-6-one.

Molecular Properties

Compound Name2-(3,3-dimethyl-1-phenylbutan-2-yl)-2-ethyl-4-hydroxy-3H-pyran-6-one
PubChem CID173319078
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name2-(3,3-dimethyl-1-phenylbutan-2-yl)-2-ethyl-4-hydroxy-3H-pyran-6-one
SMILESCCC1(C(Cc2ccccc2)C(C)(C)C)CC(O)=CC(=O)O1
InChIInChI=1S/C19H26O3/c1-5-19(13-15(20)12-17(21)22-19)16(18(2,3)4)11-14-9-7-6-8-10-14/h6-10,12,16,20H,5,11,13H2,1-4H3
InChIKeyWUSHABAAUUFASH-UHFFFAOYSA-N
XLogP4.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-2-[2-(4-phenylmethoxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one
CID 54682274
4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
CID 54682301
2-[2-(3-fluorophenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one
CID 54677050
2,2-dimethyl-6-[(2R)-1-phenylbutan-2-yl]-1,3-dioxin-4-one
CID 11780245
(5S)-5-[(1R)-1-hydroxy-2-phenylethyl]-5-methyl-4-pyrrolidin-1-ylfuran-2-one
CID 101257150
(2S)-3,3-dimethyl-1-phenylbutan-2-ol
CID 12689722
3,3-dimethyl-1-phenylbutan-2-ol
CID 5051506
4-hydroxy-2,2-dipentyl-3H-pyran-6-one
CID 54713071
2-(cyclopentylmethyl)-4-hydroxy-2-phenyl-3H-pyran-6-one
CID 54690707
(5R)-4-hydroxy-5-methyl-5-phenylfuran-2-one
CID 69070002
(2S)-2-benzyl-3,3-dimethylbutan-1-ol
CID 11805570
tert-butyl-dimethyl-[(2R)-1-phenylpropan-2-yl]oxysilane
CID 59920354

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-1-phenylbutan-2-yl)-2-ethyl-4-hydroxy-3H-pyran-6-one?
The IUPAC name of 2-(3,3-dimethyl-1-phenylbutan-2-yl)-2-ethyl-4-hydroxy-3H-pyran-6-one (CID 173319078) is 2-(3,3-dimethyl-1-phenylbutan-2-yl)-2-ethyl-4-hydroxy-3H-pyran-6-one.
What is the SMILES notation for 2-(3,3-dimethyl-1-phenylbutan-2-yl)-2-ethyl-4-hydroxy-3H-pyran-6-one?
The canonical SMILES for 2-(3,3-dimethyl-1-phenylbutan-2-yl)-2-ethyl-4-hydroxy-3H-pyran-6-one is CCC1(C(Cc2ccccc2)C(C)(C)C)CC(O)=CC(=O)O1.
What is the InChIKey of 2-(3,3-dimethyl-1-phenylbutan-2-yl)-2-ethyl-4-hydroxy-3H-pyran-6-one?
The InChIKey is WUSHABAAUUFASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O3/c1-5-19(13-15(20)12-17(21)22-19)16(18(2,3)4)11-14-9-7-6-8-10-14/h6-10,12,16,20H,5,11,13H2,1-4H3.
What are the key properties of 2-(3,3-dimethyl-1-phenylbutan-2-yl)-2-ethyl-4-hydroxy-3H-pyran-6-one?
2-(3,3-dimethyl-1-phenylbutan-2-yl)-2-ethyl-4-hydroxy-3H-pyran-6-one has a molecular weight of 302.41 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-1-phenylbutan-2-yl)-2-ethyl-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 173319078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).