3-(4-tert-butyl-2-methylphenoxy)cyclopentan-1-one

C16H22O2 — CID 112724669

IUPAC3-(4-tert-butyl-2-methylphenoxy)cyclopentan-1-one
SMILESCc1cc(C(C)(C)C)ccc1OC1CCC(=O)C1
InChIInChI=1S/C16H22O2/c1-11-9-12(16(2,3)4)5-8-15(11)18-14-7-6-13(17)10-14/h5,8-9,14H,6-7,10H2,1-4H3
InChIKeySBSLBGMPDISWHL-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.79
Rot. Bonds2

About 3-(4-tert-butyl-2-methylphenoxy)cyclopentan-1-one

3-(4-tert-butyl-2-methylphenoxy)cyclopentan-1-one (PubChem CID 112724669) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 3-(4-tert-butyl-2-methylphenoxy)cyclopentan-1-one.

Molecular Properties

Compound Name3-(4-tert-butyl-2-methylphenoxy)cyclopentan-1-one
PubChem CID112724669
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name3-(4-tert-butyl-2-methylphenoxy)cyclopentan-1-one
SMILESCc1cc(C(C)(C)C)ccc1OC1CCC(=O)C1
InChIInChI=1S/C16H22O2/c1-11-9-12(16(2,3)4)5-8-15(11)18-14-7-6-13(17)10-14/h5,8-9,14H,6-7,10H2,1-4H3
InChIKeySBSLBGMPDISWHL-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butyl-2-methylphenoxy)cyclopentan-1-one?
The IUPAC name of 3-(4-tert-butyl-2-methylphenoxy)cyclopentan-1-one (CID 112724669) is 3-(4-tert-butyl-2-methylphenoxy)cyclopentan-1-one.
What is the SMILES notation for 3-(4-tert-butyl-2-methylphenoxy)cyclopentan-1-one?
The canonical SMILES for 3-(4-tert-butyl-2-methylphenoxy)cyclopentan-1-one is Cc1cc(C(C)(C)C)ccc1OC1CCC(=O)C1.
What is the InChIKey of 3-(4-tert-butyl-2-methylphenoxy)cyclopentan-1-one?
The InChIKey is SBSLBGMPDISWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-11-9-12(16(2,3)4)5-8-15(11)18-14-7-6-13(17)10-14/h5,8-9,14H,6-7,10H2,1-4H3.
What are the key properties of 3-(4-tert-butyl-2-methylphenoxy)cyclopentan-1-one?
3-(4-tert-butyl-2-methylphenoxy)cyclopentan-1-one has a molecular weight of 246.35 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butyl-2-methylphenoxy)cyclopentan-1-one is sourced from PubChem (CID 112724669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).