2,8-dioxaspiro[4.5]decan-4-one

C8H12O3 — CID 167727896

IUPAC2,8-dioxaspiro[4.5]decan-4-one
SMILESO=C1COCC12CCOCC2
InChIInChI=1S/C8H12O3/c9-7-5-11-6-8(7)1-3-10-4-2-8/h1-6H2
InChIKeyQXYVDQHNOIEXSV-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.38
Rot. Bonds

About 2,8-dioxaspiro[4.5]decan-4-one

2,8-dioxaspiro[4.5]decan-4-one (PubChem CID 167727896) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 2,8-dioxaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name2,8-dioxaspiro[4.5]decan-4-one
PubChem CID167727896
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name2,8-dioxaspiro[4.5]decan-4-one
SMILESO=C1COCC12CCOCC2
InChIInChI=1S/C8H12O3/c9-7-5-11-6-8(7)1-3-10-4-2-8/h1-6H2
InChIKeyQXYVDQHNOIEXSV-UHFFFAOYSA-N
XLogP0.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,8-dioxaspiro[4.5]decan-4-one?
The IUPAC name of 2,8-dioxaspiro[4.5]decan-4-one (CID 167727896) is 2,8-dioxaspiro[4.5]decan-4-one.
What is the SMILES notation for 2,8-dioxaspiro[4.5]decan-4-one?
The canonical SMILES for 2,8-dioxaspiro[4.5]decan-4-one is O=C1COCC12CCOCC2.
What is the InChIKey of 2,8-dioxaspiro[4.5]decan-4-one?
The InChIKey is QXYVDQHNOIEXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c9-7-5-11-6-8(7)1-3-10-4-2-8/h1-6H2.
What are the key properties of 2,8-dioxaspiro[4.5]decan-4-one?
2,8-dioxaspiro[4.5]decan-4-one has a molecular weight of 156.18 g/mol, XLogP of 0.38, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dioxaspiro[4.5]decan-4-one is sourced from PubChem (CID 167727896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).