1-(4-tert-butylphenyl)-4-methoxybutan-2-one

C15H22O2 — CID 62619886

IUPAC1-(4-tert-butylphenyl)-4-methoxybutan-2-one
SMILESCOCCC(=O)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H22O2/c1-15(2,3)13-7-5-12(6-8-13)11-14(16)9-10-17-4/h5-8H,9-11H2,1-4H3
InChIKeyOTLNBBWCBDUUDF-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.13
Rot. Bonds5

About 1-(4-tert-butylphenyl)-4-methoxybutan-2-one

1-(4-tert-butylphenyl)-4-methoxybutan-2-one (PubChem CID 62619886) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-4-methoxybutan-2-one.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-4-methoxybutan-2-one
PubChem CID62619886
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name1-(4-tert-butylphenyl)-4-methoxybutan-2-one
SMILESCOCCC(=O)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H22O2/c1-15(2,3)13-7-5-12(6-8-13)11-14(16)9-10-17-4/h5-8H,9-11H2,1-4H3
InChIKeyOTLNBBWCBDUUDF-UHFFFAOYSA-N
XLogP3.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-4-methoxybutan-2-one?
The IUPAC name of 1-(4-tert-butylphenyl)-4-methoxybutan-2-one (CID 62619886) is 1-(4-tert-butylphenyl)-4-methoxybutan-2-one.
What is the SMILES notation for 1-(4-tert-butylphenyl)-4-methoxybutan-2-one?
The canonical SMILES for 1-(4-tert-butylphenyl)-4-methoxybutan-2-one is COCCC(=O)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-4-methoxybutan-2-one?
The InChIKey is OTLNBBWCBDUUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-15(2,3)13-7-5-12(6-8-13)11-14(16)9-10-17-4/h5-8H,9-11H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)-4-methoxybutan-2-one?
1-(4-tert-butylphenyl)-4-methoxybutan-2-one has a molecular weight of 234.34 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-4-methoxybutan-2-one is sourced from PubChem (CID 62619886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).