1-tert-butyl-9-oxabicyclo[3.3.1]nonane

C12H22O — CID 20600673

IUPAC1-tert-butyl-9-oxabicyclo[3.3.1]nonane
SMILESCC(C)(C)C12CCCC(CCC1)O2
InChIInChI=1S/C12H22O/c1-11(2,3)12-8-4-6-10(13-12)7-5-9-12/h10H,4-9H2,1-3H3
InChIKeySNBGIGGDAAOGMR-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.52
Rot. Bonds

About 1-tert-butyl-9-oxabicyclo[3.3.1]nonane

1-tert-butyl-9-oxabicyclo[3.3.1]nonane (PubChem CID 20600673) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 1-tert-butyl-9-oxabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name1-tert-butyl-9-oxabicyclo[3.3.1]nonane
PubChem CID20600673
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name1-tert-butyl-9-oxabicyclo[3.3.1]nonane
SMILESCC(C)(C)C12CCCC(CCC1)O2
InChIInChI=1S/C12H22O/c1-11(2,3)12-8-4-6-10(13-12)7-5-9-12/h10H,4-9H2,1-3H3
InChIKeySNBGIGGDAAOGMR-UHFFFAOYSA-N
XLogP3.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-9-oxabicyclo[3.3.1]nonane?
The IUPAC name of 1-tert-butyl-9-oxabicyclo[3.3.1]nonane (CID 20600673) is 1-tert-butyl-9-oxabicyclo[3.3.1]nonane.
What is the SMILES notation for 1-tert-butyl-9-oxabicyclo[3.3.1]nonane?
The canonical SMILES for 1-tert-butyl-9-oxabicyclo[3.3.1]nonane is CC(C)(C)C12CCCC(CCC1)O2.
What is the InChIKey of 1-tert-butyl-9-oxabicyclo[3.3.1]nonane?
The InChIKey is SNBGIGGDAAOGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-11(2,3)12-8-4-6-10(13-12)7-5-9-12/h10H,4-9H2,1-3H3.
What are the key properties of 1-tert-butyl-9-oxabicyclo[3.3.1]nonane?
1-tert-butyl-9-oxabicyclo[3.3.1]nonane has a molecular weight of 182.31 g/mol, XLogP of 3.52, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-9-oxabicyclo[3.3.1]nonane is sourced from PubChem (CID 20600673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).