4-tert-butyl-2-oxabicyclo[3.2.2]nona-1(7),5,8-trien-3-one

C12H14O2 — CID 21387346

IUPAC4-tert-butyl-2-oxabicyclo[3.2.2]nona-1(7),5,8-trien-3-one
SMILESCC(C)(C)C1C(=O)Oc2ccc1cc2
InChIInChI=1S/C12H14O2/c1-12(2,3)10-8-4-6-9(7-5-8)14-11(10)13/h4-7,10H,1-3H3
InChIKeyHCZGFIMNPKKGPS-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.74
Rot. Bonds

About 4-tert-butyl-2-oxabicyclo[3.2.2]nona-1(7),5,8-trien-3-one

4-tert-butyl-2-oxabicyclo[3.2.2]nona-1(7),5,8-trien-3-one (PubChem CID 21387346) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 4-tert-butyl-2-oxabicyclo[3.2.2]nona-1(7),5,8-trien-3-one.

Molecular Properties

Compound Name4-tert-butyl-2-oxabicyclo[3.2.2]nona-1(7),5,8-trien-3-one
PubChem CID21387346
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name4-tert-butyl-2-oxabicyclo[3.2.2]nona-1(7),5,8-trien-3-one
SMILESCC(C)(C)C1C(=O)Oc2ccc1cc2
InChIInChI=1S/C12H14O2/c1-12(2,3)10-8-4-6-9(7-5-8)14-11(10)13/h4-7,10H,1-3H3
InChIKeyHCZGFIMNPKKGPS-UHFFFAOYSA-N
XLogP2.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-oxabicyclo[3.2.2]nona-1(7),5,8-trien-3-one?
The IUPAC name of 4-tert-butyl-2-oxabicyclo[3.2.2]nona-1(7),5,8-trien-3-one (CID 21387346) is 4-tert-butyl-2-oxabicyclo[3.2.2]nona-1(7),5,8-trien-3-one.
What is the SMILES notation for 4-tert-butyl-2-oxabicyclo[3.2.2]nona-1(7),5,8-trien-3-one?
The canonical SMILES for 4-tert-butyl-2-oxabicyclo[3.2.2]nona-1(7),5,8-trien-3-one is CC(C)(C)C1C(=O)Oc2ccc1cc2.
What is the InChIKey of 4-tert-butyl-2-oxabicyclo[3.2.2]nona-1(7),5,8-trien-3-one?
The InChIKey is HCZGFIMNPKKGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-12(2,3)10-8-4-6-9(7-5-8)14-11(10)13/h4-7,10H,1-3H3.
What are the key properties of 4-tert-butyl-2-oxabicyclo[3.2.2]nona-1(7),5,8-trien-3-one?
4-tert-butyl-2-oxabicyclo[3.2.2]nona-1(7),5,8-trien-3-one has a molecular weight of 190.24 g/mol, XLogP of 2.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-oxabicyclo[3.2.2]nona-1(7),5,8-trien-3-one is sourced from PubChem (CID 21387346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).