6-tert-butyl-1,5,7-trioxaspiro[2.5]octane

C9H16O3 — CID 10654770

IUPAC6-tert-butyl-1,5,7-trioxaspiro[2.5]octane
SMILESCC(C)(C)C1OCC2(CO1)CO2
InChIInChI=1S/C9H16O3/c1-8(2,3)7-10-4-9(5-11-7)6-12-9/h7H,4-6H2,1-3H3
InChIKeyISLDMPOWASABNT-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.17
Rot. Bonds

About 6-tert-butyl-1,5,7-trioxaspiro[2.5]octane

6-tert-butyl-1,5,7-trioxaspiro[2.5]octane (PubChem CID 10654770) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 6-tert-butyl-1,5,7-trioxaspiro[2.5]octane.

Molecular Properties

Compound Name6-tert-butyl-1,5,7-trioxaspiro[2.5]octane
PubChem CID10654770
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name6-tert-butyl-1,5,7-trioxaspiro[2.5]octane
SMILESCC(C)(C)C1OCC2(CO1)CO2
InChIInChI=1S/C9H16O3/c1-8(2,3)7-10-4-9(5-11-7)6-12-9/h7H,4-6H2,1-3H3
InChIKeyISLDMPOWASABNT-UHFFFAOYSA-N
XLogP1.17
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1,5,7-trioxaspiro[2.5]octane?
The IUPAC name of 6-tert-butyl-1,5,7-trioxaspiro[2.5]octane (CID 10654770) is 6-tert-butyl-1,5,7-trioxaspiro[2.5]octane.
What is the SMILES notation for 6-tert-butyl-1,5,7-trioxaspiro[2.5]octane?
The canonical SMILES for 6-tert-butyl-1,5,7-trioxaspiro[2.5]octane is CC(C)(C)C1OCC2(CO1)CO2.
What is the InChIKey of 6-tert-butyl-1,5,7-trioxaspiro[2.5]octane?
The InChIKey is ISLDMPOWASABNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-8(2,3)7-10-4-9(5-11-7)6-12-9/h7H,4-6H2,1-3H3.
What are the key properties of 6-tert-butyl-1,5,7-trioxaspiro[2.5]octane?
6-tert-butyl-1,5,7-trioxaspiro[2.5]octane has a molecular weight of 172.22 g/mol, XLogP of 1.17, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1,5,7-trioxaspiro[2.5]octane is sourced from PubChem (CID 10654770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).