2-butyl-1-oxaspiro[2.5]octane

C11H20O — CID 10877532

IUPAC2-butyl-1-oxaspiro[2.5]octane
SMILESCCCCC1OC12CCCCC2
InChIInChI=1S/C11H20O/c1-2-3-7-10-11(12-10)8-5-4-6-9-11/h10H,2-9H2,1H3
InChIKeyIHFDHWPQSQREIT-UHFFFAOYSA-N
MW168.28 g/mol
LogP3.28
Rot. Bonds3

About 2-butyl-1-oxaspiro[2.5]octane

2-butyl-1-oxaspiro[2.5]octane (PubChem CID 10877532) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is 2-butyl-1-oxaspiro[2.5]octane.

Molecular Properties

Compound Name2-butyl-1-oxaspiro[2.5]octane
PubChem CID10877532
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name2-butyl-1-oxaspiro[2.5]octane
SMILESCCCCC1OC12CCCCC2
InChIInChI=1S/C11H20O/c1-2-3-7-10-11(12-10)8-5-4-6-9-11/h10H,2-9H2,1H3
InChIKeyIHFDHWPQSQREIT-UHFFFAOYSA-N
XLogP3.28
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-butyl-1-oxaspiro[2.5]octane?
The IUPAC name of 2-butyl-1-oxaspiro[2.5]octane (CID 10877532) is 2-butyl-1-oxaspiro[2.5]octane.
What is the SMILES notation for 2-butyl-1-oxaspiro[2.5]octane?
The canonical SMILES for 2-butyl-1-oxaspiro[2.5]octane is CCCCC1OC12CCCCC2.
What is the InChIKey of 2-butyl-1-oxaspiro[2.5]octane?
The InChIKey is IHFDHWPQSQREIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O/c1-2-3-7-10-11(12-10)8-5-4-6-9-11/h10H,2-9H2,1H3.
What are the key properties of 2-butyl-1-oxaspiro[2.5]octane?
2-butyl-1-oxaspiro[2.5]octane has a molecular weight of 168.28 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-oxaspiro[2.5]octane is sourced from PubChem (CID 10877532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).