3-tert-butyl-8-oxabicyclo[3.2.1]oct-6-en-3-ol

C11H18O2 — CID 76587625

IUPAC3-tert-butyl-8-oxabicyclo[3.2.1]oct-6-en-3-ol
SMILESCC(C)(C)C1(O)CC2C=CC(C1)O2
InChIInChI=1S/C11H18O2/c1-10(2,3)11(12)6-8-4-5-9(7-11)13-8/h4-5,8-9,12H,6-7H2,1-3H3
InChIKeyDFWUHEYXRLMDBE-UHFFFAOYSA-N
MW182.26 g/mol
LogP1.88
Rot. Bonds

About 3-tert-butyl-8-oxabicyclo[3.2.1]oct-6-en-3-ol

3-tert-butyl-8-oxabicyclo[3.2.1]oct-6-en-3-ol (PubChem CID 76587625) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 3-tert-butyl-8-oxabicyclo[3.2.1]oct-6-en-3-ol.

Molecular Properties

Compound Name3-tert-butyl-8-oxabicyclo[3.2.1]oct-6-en-3-ol
PubChem CID76587625
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name3-tert-butyl-8-oxabicyclo[3.2.1]oct-6-en-3-ol
SMILESCC(C)(C)C1(O)CC2C=CC(C1)O2
InChIInChI=1S/C11H18O2/c1-10(2,3)11(12)6-8-4-5-9(7-11)13-8/h4-5,8-9,12H,6-7H2,1-3H3
InChIKeyDFWUHEYXRLMDBE-UHFFFAOYSA-N
XLogP1.88
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-8-oxabicyclo[3.2.1]oct-6-en-3-ol?
The IUPAC name of 3-tert-butyl-8-oxabicyclo[3.2.1]oct-6-en-3-ol (CID 76587625) is 3-tert-butyl-8-oxabicyclo[3.2.1]oct-6-en-3-ol.
What is the SMILES notation for 3-tert-butyl-8-oxabicyclo[3.2.1]oct-6-en-3-ol?
The canonical SMILES for 3-tert-butyl-8-oxabicyclo[3.2.1]oct-6-en-3-ol is CC(C)(C)C1(O)CC2C=CC(C1)O2.
What is the InChIKey of 3-tert-butyl-8-oxabicyclo[3.2.1]oct-6-en-3-ol?
The InChIKey is DFWUHEYXRLMDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-10(2,3)11(12)6-8-4-5-9(7-11)13-8/h4-5,8-9,12H,6-7H2,1-3H3.
What are the key properties of 3-tert-butyl-8-oxabicyclo[3.2.1]oct-6-en-3-ol?
3-tert-butyl-8-oxabicyclo[3.2.1]oct-6-en-3-ol has a molecular weight of 182.26 g/mol, XLogP of 1.88, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-8-oxabicyclo[3.2.1]oct-6-en-3-ol is sourced from PubChem (CID 76587625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).