1-(4-tert-butylphenyl)propan-1-one

C13H18O — CID 595281

IUPAC1-(4-tert-butylphenyl)propan-1-one
SMILESCCC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C13H18O/c1-5-12(14)10-6-8-11(9-7-10)13(2,3)4/h6-9H,5H2,1-4H3
InChIKeyAQNYEAINONORRY-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.58
Rot. Bonds2

About 1-(4-tert-butylphenyl)propan-1-one

1-(4-tert-butylphenyl)propan-1-one (PubChem CID 595281) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)propan-1-one.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)propan-1-one
PubChem CID595281
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name1-(4-tert-butylphenyl)propan-1-one
SMILESCCC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C13H18O/c1-5-12(14)10-6-8-11(9-7-10)13(2,3)4/h6-9H,5H2,1-4H3
InChIKeyAQNYEAINONORRY-UHFFFAOYSA-N
XLogP3.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(4-tert-butylphenyl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)propan-1-one?
The IUPAC name of 1-(4-tert-butylphenyl)propan-1-one (CID 595281) is 1-(4-tert-butylphenyl)propan-1-one.
What is the SMILES notation for 1-(4-tert-butylphenyl)propan-1-one?
The canonical SMILES for 1-(4-tert-butylphenyl)propan-1-one is CCC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)propan-1-one?
The InChIKey is AQNYEAINONORRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-5-12(14)10-6-8-11(9-7-10)13(2,3)4/h6-9H,5H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)propan-1-one?
1-(4-tert-butylphenyl)propan-1-one has a molecular weight of 190.29 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)propan-1-one is sourced from PubChem (CID 595281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).