3-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyridin-4-one

C13H17NO3 — CID 59541861

IUPAC3-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyridin-4-one
SMILESO=c1cc[nH]cc1C1CCC2(CC1)OCCO2
InChIInChI=1S/C13H17NO3/c15-12-3-6-14-9-11(12)10-1-4-13(5-2-10)16-7-8-17-13/h3,6,9-10H,1-2,4-5,7-8H2,(H,14,15)
InChIKeyLACDNSNDJJPCJW-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.78
Rot. Bonds1

About 3-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyridin-4-one

3-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyridin-4-one (PubChem CID 59541861) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyridin-4-one.

Molecular Properties

Compound Name3-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyridin-4-one
PubChem CID59541861
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name3-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyridin-4-one
SMILESO=c1cc[nH]cc1C1CCC2(CC1)OCCO2
InChIInChI=1S/C13H17NO3/c15-12-3-6-14-9-11(12)10-1-4-13(5-2-10)16-7-8-17-13/h3,6,9-10H,1-2,4-5,7-8H2,(H,14,15)
InChIKeyLACDNSNDJJPCJW-UHFFFAOYSA-N
XLogP1.78
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyridin-4-one?
The IUPAC name of 3-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyridin-4-one (CID 59541861) is 3-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyridin-4-one.
What is the SMILES notation for 3-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyridin-4-one?
The canonical SMILES for 3-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyridin-4-one is O=c1cc[nH]cc1C1CCC2(CC1)OCCO2.
What is the InChIKey of 3-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyridin-4-one?
The InChIKey is LACDNSNDJJPCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c15-12-3-6-14-9-11(12)10-1-4-13(5-2-10)16-7-8-17-13/h3,6,9-10H,1-2,4-5,7-8H2,(H,14,15).
What are the key properties of 3-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyridin-4-one?
3-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyridin-4-one has a molecular weight of 235.28 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyridin-4-one is sourced from PubChem (CID 59541861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).