2,2-dimethyl-1,4,8-trioxaspiro[2.5]octane

C7H12O3 — CID 86051332

IUPAC2,2-dimethyl-1,4,8-trioxaspiro[2.5]octane
SMILESCC1(C)OC12OCCCO2
InChIInChI=1S/C7H12O3/c1-6(2)7(10-6)8-4-3-5-9-7/h3-5H2,1-2H3
InChIKeySZYZZCDWAPQKPI-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.89
Rot. Bonds

About 2,2-dimethyl-1,4,8-trioxaspiro[2.5]octane

2,2-dimethyl-1,4,8-trioxaspiro[2.5]octane (PubChem CID 86051332) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 2,2-dimethyl-1,4,8-trioxaspiro[2.5]octane.

Molecular Properties

Compound Name2,2-dimethyl-1,4,8-trioxaspiro[2.5]octane
PubChem CID86051332
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name2,2-dimethyl-1,4,8-trioxaspiro[2.5]octane
SMILESCC1(C)OC12OCCCO2
InChIInChI=1S/C7H12O3/c1-6(2)7(10-6)8-4-3-5-9-7/h3-5H2,1-2H3
InChIKeySZYZZCDWAPQKPI-UHFFFAOYSA-N
XLogP0.89
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.89
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 2,2-dimethyl-1,4,8-trioxaspiro[2.5]octane?
The IUPAC name of 2,2-dimethyl-1,4,8-trioxaspiro[2.5]octane (CID 86051332) is 2,2-dimethyl-1,4,8-trioxaspiro[2.5]octane.
What is the SMILES notation for 2,2-dimethyl-1,4,8-trioxaspiro[2.5]octane?
The canonical SMILES for 2,2-dimethyl-1,4,8-trioxaspiro[2.5]octane is CC1(C)OC12OCCCO2.
What is the InChIKey of 2,2-dimethyl-1,4,8-trioxaspiro[2.5]octane?
The InChIKey is SZYZZCDWAPQKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-6(2)7(10-6)8-4-3-5-9-7/h3-5H2,1-2H3.
What are the key properties of 2,2-dimethyl-1,4,8-trioxaspiro[2.5]octane?
2,2-dimethyl-1,4,8-trioxaspiro[2.5]octane has a molecular weight of 144.17 g/mol, XLogP of 0.89, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1,4,8-trioxaspiro[2.5]octane is sourced from PubChem (CID 86051332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).