4-tert-butyl-6-[2-(oxan-2-yloxy)ethyl]cyclohex-2-en-1-one

C17H28O3 — CID 121367164

IUPAC4-tert-butyl-6-[2-(oxan-2-yloxy)ethyl]cyclohex-2-en-1-one
SMILESCC(C)(C)C1C=CC(=O)C(CCOC2CCCCO2)C1
InChIInChI=1S/C17H28O3/c1-17(2,3)14-7-8-15(18)13(12-14)9-11-20-16-6-4-5-10-19-16/h7-8,13-14,16H,4-6,9-12H2,1-3H3
InChIKeyIJQHXVSOXVVQMT-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.73
Rot. Bonds4

About 4-tert-butyl-6-[2-(oxan-2-yloxy)ethyl]cyclohex-2-en-1-one

4-tert-butyl-6-[2-(oxan-2-yloxy)ethyl]cyclohex-2-en-1-one (PubChem CID 121367164) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is 4-tert-butyl-6-[2-(oxan-2-yloxy)ethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name4-tert-butyl-6-[2-(oxan-2-yloxy)ethyl]cyclohex-2-en-1-one
PubChem CID121367164
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name4-tert-butyl-6-[2-(oxan-2-yloxy)ethyl]cyclohex-2-en-1-one
SMILESCC(C)(C)C1C=CC(=O)C(CCOC2CCCCO2)C1
InChIInChI=1S/C17H28O3/c1-17(2,3)14-7-8-15(18)13(12-14)9-11-20-16-6-4-5-10-19-16/h7-8,13-14,16H,4-6,9-12H2,1-3H3
InChIKeyIJQHXVSOXVVQMT-UHFFFAOYSA-N
XLogP3.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-[2-(oxan-2-yloxy)ethyl]cyclohex-2-en-1-one?
The IUPAC name of 4-tert-butyl-6-[2-(oxan-2-yloxy)ethyl]cyclohex-2-en-1-one (CID 121367164) is 4-tert-butyl-6-[2-(oxan-2-yloxy)ethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 4-tert-butyl-6-[2-(oxan-2-yloxy)ethyl]cyclohex-2-en-1-one?
The canonical SMILES for 4-tert-butyl-6-[2-(oxan-2-yloxy)ethyl]cyclohex-2-en-1-one is CC(C)(C)C1C=CC(=O)C(CCOC2CCCCO2)C1.
What is the InChIKey of 4-tert-butyl-6-[2-(oxan-2-yloxy)ethyl]cyclohex-2-en-1-one?
The InChIKey is IJQHXVSOXVVQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-17(2,3)14-7-8-15(18)13(12-14)9-11-20-16-6-4-5-10-19-16/h7-8,13-14,16H,4-6,9-12H2,1-3H3.
What are the key properties of 4-tert-butyl-6-[2-(oxan-2-yloxy)ethyl]cyclohex-2-en-1-one?
4-tert-butyl-6-[2-(oxan-2-yloxy)ethyl]cyclohex-2-en-1-one has a molecular weight of 280.41 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-[2-(oxan-2-yloxy)ethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 121367164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).