1,3-dioxaspiro[5.5]undecan-4-one

C9H14O3 — CID 12574156

IUPAC1,3-dioxaspiro[5.5]undecan-4-one
SMILESO=C1CC2(CCCCC2)OCO1
InChIInChI=1S/C9H14O3/c10-8-6-9(12-7-11-8)4-2-1-3-5-9/h1-7H2
InChIKeyOVKDOIARWUXPCL-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.61
Rot. Bonds

About 1,3-dioxaspiro[5.5]undecan-4-one

1,3-dioxaspiro[5.5]undecan-4-one (PubChem CID 12574156) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 1,3-dioxaspiro[5.5]undecan-4-one.

Molecular Properties

Compound Name1,3-dioxaspiro[5.5]undecan-4-one
PubChem CID12574156
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name1,3-dioxaspiro[5.5]undecan-4-one
SMILESO=C1CC2(CCCCC2)OCO1
InChIInChI=1S/C9H14O3/c10-8-6-9(12-7-11-8)4-2-1-3-5-9/h1-7H2
InChIKeyOVKDOIARWUXPCL-UHFFFAOYSA-N
XLogP1.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxaspiro[5.5]undecan-4-one?
The IUPAC name of 1,3-dioxaspiro[5.5]undecan-4-one (CID 12574156) is 1,3-dioxaspiro[5.5]undecan-4-one.
What is the SMILES notation for 1,3-dioxaspiro[5.5]undecan-4-one?
The canonical SMILES for 1,3-dioxaspiro[5.5]undecan-4-one is O=C1CC2(CCCCC2)OCO1.
What is the InChIKey of 1,3-dioxaspiro[5.5]undecan-4-one?
The InChIKey is OVKDOIARWUXPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c10-8-6-9(12-7-11-8)4-2-1-3-5-9/h1-7H2.
What are the key properties of 1,3-dioxaspiro[5.5]undecan-4-one?
1,3-dioxaspiro[5.5]undecan-4-one has a molecular weight of 170.21 g/mol, XLogP of 1.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxaspiro[5.5]undecan-4-one is sourced from PubChem (CID 12574156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).