3-tert-butyloxane

C9H18O — CID 20633659

IUPAC3-tert-butyloxane
SMILESCC(C)(C)C1CCCOC1
InChIInChI=1S/C9H18O/c1-9(2,3)8-5-4-6-10-7-8/h8H,4-7H2,1-3H3
InChIKeyRUNUCWUOQZICCG-UHFFFAOYSA-N
MW142.24 g/mol
LogP2.46
Rot. Bonds

About 3-tert-butyloxane

3-tert-butyloxane (PubChem CID 20633659) has the molecular formula C9H18O and a molecular weight of 142.24 g/mol. Its IUPAC name is 3-tert-butyloxane.

Molecular Properties

Compound Name3-tert-butyloxane
PubChem CID20633659
Molecular FormulaC9H18O
Molecular Weight142.24 g/mol
Exact Mass142.14
IUPAC Name3-tert-butyloxane
SMILESCC(C)(C)C1CCCOC1
InChIInChI=1S/C9H18O/c1-9(2,3)8-5-4-6-10-7-8/h8H,4-7H2,1-3H3
InChIKeyRUNUCWUOQZICCG-UHFFFAOYSA-N
XLogP2.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.24
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyloxane?
The IUPAC name of 3-tert-butyloxane (CID 20633659) is 3-tert-butyloxane.
What is the SMILES notation for 3-tert-butyloxane?
The canonical SMILES for 3-tert-butyloxane is CC(C)(C)C1CCCOC1.
What is the InChIKey of 3-tert-butyloxane?
The InChIKey is RUNUCWUOQZICCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O/c1-9(2,3)8-5-4-6-10-7-8/h8H,4-7H2,1-3H3.
What are the key properties of 3-tert-butyloxane?
3-tert-butyloxane has a molecular weight of 142.24 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyloxane is sourced from PubChem (CID 20633659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).