1-(4-tert-butylphenyl)ethanone

C12H16O — CID 13669

IUPAC1-(4-tert-butylphenyl)ethanone
SMILESCC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C12H16O/c1-9(13)10-5-7-11(8-6-10)12(2,3)4/h5-8H,1-4H3
InChIKeyUYFJYGWNYQCHOB-UHFFFAOYSA-N
MW176.26 g/mol
LogP3.19
Rot. Bonds1

About 1-(4-tert-butylphenyl)ethanone

1-(4-tert-butylphenyl)ethanone (PubChem CID 13669) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)ethanone.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)ethanone
PubChem CID13669
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name1-(4-tert-butylphenyl)ethanone
SMILESCC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C12H16O/c1-9(13)10-5-7-11(8-6-10)12(2,3)4/h5-8H,1-4H3
InChIKeyUYFJYGWNYQCHOB-UHFFFAOYSA-N
XLogP3.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)ethanone?
The IUPAC name of 1-(4-tert-butylphenyl)ethanone (CID 13669) is 1-(4-tert-butylphenyl)ethanone.
What is the SMILES notation for 1-(4-tert-butylphenyl)ethanone?
The canonical SMILES for 1-(4-tert-butylphenyl)ethanone is CC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)ethanone?
The InChIKey is UYFJYGWNYQCHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-9(13)10-5-7-11(8-6-10)12(2,3)4/h5-8H,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)ethanone?
1-(4-tert-butylphenyl)ethanone has a molecular weight of 176.26 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)ethanone is sourced from PubChem (CID 13669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).