1-(4-cyclobutylphenyl)-3-methoxy-3-methylbutan-1-one

C16H22O2 — CID 103023554

IUPAC1-(4-cyclobutylphenyl)-3-methoxy-3-methylbutan-1-one
SMILESCOC(C)(C)CC(=O)c1ccc(C2CCC2)cc1
InChIInChI=1S/C16H22O2/c1-16(2,18-3)11-15(17)14-9-7-13(8-10-14)12-5-4-6-12/h7-10,12H,4-6,11H2,1-3H3
InChIKeyQRADEYOCUUWINC-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.95
Rot. Bonds5

About 1-(4-cyclobutylphenyl)-3-methoxy-3-methylbutan-1-one

1-(4-cyclobutylphenyl)-3-methoxy-3-methylbutan-1-one (PubChem CID 103023554) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-(4-cyclobutylphenyl)-3-methoxy-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(4-cyclobutylphenyl)-3-methoxy-3-methylbutan-1-one
PubChem CID103023554
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name1-(4-cyclobutylphenyl)-3-methoxy-3-methylbutan-1-one
SMILESCOC(C)(C)CC(=O)c1ccc(C2CCC2)cc1
InChIInChI=1S/C16H22O2/c1-16(2,18-3)11-15(17)14-9-7-13(8-10-14)12-5-4-6-12/h7-10,12H,4-6,11H2,1-3H3
InChIKeyQRADEYOCUUWINC-UHFFFAOYSA-N
XLogP3.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclobutylphenyl)-3-methoxy-3-methylbutan-1-one?
The IUPAC name of 1-(4-cyclobutylphenyl)-3-methoxy-3-methylbutan-1-one (CID 103023554) is 1-(4-cyclobutylphenyl)-3-methoxy-3-methylbutan-1-one.
What is the SMILES notation for 1-(4-cyclobutylphenyl)-3-methoxy-3-methylbutan-1-one?
The canonical SMILES for 1-(4-cyclobutylphenyl)-3-methoxy-3-methylbutan-1-one is COC(C)(C)CC(=O)c1ccc(C2CCC2)cc1.
What is the InChIKey of 1-(4-cyclobutylphenyl)-3-methoxy-3-methylbutan-1-one?
The InChIKey is QRADEYOCUUWINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-16(2,18-3)11-15(17)14-9-7-13(8-10-14)12-5-4-6-12/h7-10,12H,4-6,11H2,1-3H3.
What are the key properties of 1-(4-cyclobutylphenyl)-3-methoxy-3-methylbutan-1-one?
1-(4-cyclobutylphenyl)-3-methoxy-3-methylbutan-1-one has a molecular weight of 246.35 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclobutylphenyl)-3-methoxy-3-methylbutan-1-one is sourced from PubChem (CID 103023554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).