7-(2-oxopropyl)-1,4-dioxaspiro[4.5]decan-6-one

C11H16O4 — CID 121222009

IUPAC7-(2-oxopropyl)-1,4-dioxaspiro[4.5]decan-6-one
SMILESCC(=O)CC1CCCC2(OCCO2)C1=O
InChIInChI=1S/C11H16O4/c1-8(12)7-9-3-2-4-11(10(9)13)14-5-6-15-11/h9H,2-7H2,1H3
InChIKeyXENPOTNTNKHTTL-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.08
Rot. Bonds2

About 7-(2-oxopropyl)-1,4-dioxaspiro[4.5]decan-6-one

7-(2-oxopropyl)-1,4-dioxaspiro[4.5]decan-6-one (PubChem CID 121222009) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 7-(2-oxopropyl)-1,4-dioxaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name7-(2-oxopropyl)-1,4-dioxaspiro[4.5]decan-6-one
PubChem CID121222009
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name7-(2-oxopropyl)-1,4-dioxaspiro[4.5]decan-6-one
SMILESCC(=O)CC1CCCC2(OCCO2)C1=O
InChIInChI=1S/C11H16O4/c1-8(12)7-9-3-2-4-11(10(9)13)14-5-6-15-11/h9H,2-7H2,1H3
InChIKeyXENPOTNTNKHTTL-UHFFFAOYSA-N
XLogP1.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(2-oxopropyl)-1,4-dioxaspiro[4.5]decan-6-one?
The IUPAC name of 7-(2-oxopropyl)-1,4-dioxaspiro[4.5]decan-6-one (CID 121222009) is 7-(2-oxopropyl)-1,4-dioxaspiro[4.5]decan-6-one.
What is the SMILES notation for 7-(2-oxopropyl)-1,4-dioxaspiro[4.5]decan-6-one?
The canonical SMILES for 7-(2-oxopropyl)-1,4-dioxaspiro[4.5]decan-6-one is CC(=O)CC1CCCC2(OCCO2)C1=O.
What is the InChIKey of 7-(2-oxopropyl)-1,4-dioxaspiro[4.5]decan-6-one?
The InChIKey is XENPOTNTNKHTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-8(12)7-9-3-2-4-11(10(9)13)14-5-6-15-11/h9H,2-7H2,1H3.
What are the key properties of 7-(2-oxopropyl)-1,4-dioxaspiro[4.5]decan-6-one?
7-(2-oxopropyl)-1,4-dioxaspiro[4.5]decan-6-one has a molecular weight of 212.24 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-oxopropyl)-1,4-dioxaspiro[4.5]decan-6-one is sourced from PubChem (CID 121222009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).