1-[3-tert-butyl-5-(1-hydroxy-1-phenylethyl)phenyl]ethanone

C20H24O2 — CID 19601773

IUPAC1-[3-tert-butyl-5-(1-hydroxy-1-phenylethyl)phenyl]ethanone
SMILESCC(=O)c1cc(C(C)(C)C)cc(C(C)(O)c2ccccc2)c1
InChIInChI=1S/C20H24O2/c1-14(21)15-11-17(19(2,3)4)13-18(12-15)20(5,22)16-9-7-6-8-10-16/h6-13,22H,1-5H3
InChIKeyXLEOIKUBGDAMHK-UHFFFAOYSA-N
MW296.41 g/mol
LogP4.44
Rot. Bonds3

About 1-[3-tert-butyl-5-(1-hydroxy-1-phenylethyl)phenyl]ethanone

1-[3-tert-butyl-5-(1-hydroxy-1-phenylethyl)phenyl]ethanone (PubChem CID 19601773) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-(1-hydroxy-1-phenylethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-tert-butyl-5-(1-hydroxy-1-phenylethyl)phenyl]ethanone
PubChem CID19601773
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Name1-[3-tert-butyl-5-(1-hydroxy-1-phenylethyl)phenyl]ethanone
SMILESCC(=O)c1cc(C(C)(C)C)cc(C(C)(O)c2ccccc2)c1
InChIInChI=1S/C20H24O2/c1-14(21)15-11-17(19(2,3)4)13-18(12-15)20(5,22)16-9-7-6-8-10-16/h6-13,22H,1-5H3
InChIKeyXLEOIKUBGDAMHK-UHFFFAOYSA-N
XLogP4.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-5-(1-hydroxy-1-phenylethyl)phenyl]ethanone?
The IUPAC name of 1-[3-tert-butyl-5-(1-hydroxy-1-phenylethyl)phenyl]ethanone (CID 19601773) is 1-[3-tert-butyl-5-(1-hydroxy-1-phenylethyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-tert-butyl-5-(1-hydroxy-1-phenylethyl)phenyl]ethanone?
The canonical SMILES for 1-[3-tert-butyl-5-(1-hydroxy-1-phenylethyl)phenyl]ethanone is CC(=O)c1cc(C(C)(C)C)cc(C(C)(O)c2ccccc2)c1.
What is the InChIKey of 1-[3-tert-butyl-5-(1-hydroxy-1-phenylethyl)phenyl]ethanone?
The InChIKey is XLEOIKUBGDAMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2/c1-14(21)15-11-17(19(2,3)4)13-18(12-15)20(5,22)16-9-7-6-8-10-16/h6-13,22H,1-5H3.
What are the key properties of 1-[3-tert-butyl-5-(1-hydroxy-1-phenylethyl)phenyl]ethanone?
1-[3-tert-butyl-5-(1-hydroxy-1-phenylethyl)phenyl]ethanone has a molecular weight of 296.41 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-5-(1-hydroxy-1-phenylethyl)phenyl]ethanone is sourced from PubChem (CID 19601773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).