4-methyl-1,6-dioxaspiro[2.5]octane

C7H12O2 — CID 129254304

IUPAC4-methyl-1,6-dioxaspiro[2.5]octane
SMILESCC1COCCC12CO2
InChIInChI=1S/C7H12O2/c1-6-4-8-3-2-7(6)5-9-7/h6H,2-5H2,1H3
InChIKeyQQSKJQGMJHNUEK-UHFFFAOYSA-N
MW128.17 g/mol
LogP0.81
Rot. Bonds

About 4-methyl-1,6-dioxaspiro[2.5]octane

4-methyl-1,6-dioxaspiro[2.5]octane (PubChem CID 129254304) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 4-methyl-1,6-dioxaspiro[2.5]octane.

Molecular Properties

Compound Name4-methyl-1,6-dioxaspiro[2.5]octane
PubChem CID129254304
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name4-methyl-1,6-dioxaspiro[2.5]octane
SMILESCC1COCCC12CO2
InChIInChI=1S/C7H12O2/c1-6-4-8-3-2-7(6)5-9-7/h6H,2-5H2,1H3
InChIKeyQQSKJQGMJHNUEK-UHFFFAOYSA-N
XLogP0.81
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-methyl-1,6-dioxaspiro[2.5]octane?
The IUPAC name of 4-methyl-1,6-dioxaspiro[2.5]octane (CID 129254304) is 4-methyl-1,6-dioxaspiro[2.5]octane.
What is the SMILES notation for 4-methyl-1,6-dioxaspiro[2.5]octane?
The canonical SMILES for 4-methyl-1,6-dioxaspiro[2.5]octane is CC1COCCC12CO2.
What is the InChIKey of 4-methyl-1,6-dioxaspiro[2.5]octane?
The InChIKey is QQSKJQGMJHNUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-6-4-8-3-2-7(6)5-9-7/h6H,2-5H2,1H3.
What are the key properties of 4-methyl-1,6-dioxaspiro[2.5]octane?
4-methyl-1,6-dioxaspiro[2.5]octane has a molecular weight of 128.17 g/mol, XLogP of 0.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,6-dioxaspiro[2.5]octane is sourced from PubChem (CID 129254304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).