4-(4-methylphenyl)butan-2-one

C11H14O — CID 5463908

IUPAC4-(4-methylphenyl)butan-2-one
SMILESCC(=O)CCc1ccc(C)cc1
InChIInChI=1S/C11H14O/c1-9-3-6-11(7-4-9)8-5-10(2)12/h3-4,6-7H,5,8H2,1-2H3
InChIKeyBUIRDOGDCJQFDA-UHFFFAOYSA-N
MW162.23 g/mol
LogP2.52
Rot. Bonds3

About 4-(4-methylphenyl)butan-2-one

4-(4-methylphenyl)butan-2-one (PubChem CID 5463908) has the molecular formula C11H14O and a molecular weight of 162.23 g/mol. Its IUPAC name is 4-(4-methylphenyl)butan-2-one.

Molecular Properties

Compound Name4-(4-methylphenyl)butan-2-one
PubChem CID5463908
Molecular FormulaC11H14O
Molecular Weight162.23 g/mol
Exact Mass162.10
IUPAC Name4-(4-methylphenyl)butan-2-one
SMILESCC(=O)CCc1ccc(C)cc1
InChIInChI=1S/C11H14O/c1-9-3-6-11(7-4-9)8-5-10(2)12/h3-4,6-7H,5,8H2,1-2H3
InChIKeyBUIRDOGDCJQFDA-UHFFFAOYSA-N
XLogP2.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)butan-2-one?
The IUPAC name of 4-(4-methylphenyl)butan-2-one (CID 5463908) is 4-(4-methylphenyl)butan-2-one.
What is the SMILES notation for 4-(4-methylphenyl)butan-2-one?
The canonical SMILES for 4-(4-methylphenyl)butan-2-one is CC(=O)CCc1ccc(C)cc1.
What is the InChIKey of 4-(4-methylphenyl)butan-2-one?
The InChIKey is BUIRDOGDCJQFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O/c1-9-3-6-11(7-4-9)8-5-10(2)12/h3-4,6-7H,5,8H2,1-2H3.
What are the key properties of 4-(4-methylphenyl)butan-2-one?
4-(4-methylphenyl)butan-2-one has a molecular weight of 162.23 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)butan-2-one is sourced from PubChem (CID 5463908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).