3-(2-oxopropyl)-1-oxaspiro[3.5]nonan-2-one

C11H16O3 — CID 102001925

IUPAC3-(2-oxopropyl)-1-oxaspiro[3.5]nonan-2-one
SMILESCC(=O)CC1C(=O)OC12CCCCC2
InChIInChI=1S/C11H16O3/c1-8(12)7-9-10(13)14-11(9)5-3-2-4-6-11/h9H,2-7H2,1H3
InChIKeyBXOWJSPNNWQVGS-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.84
Rot. Bonds2

About 3-(2-oxopropyl)-1-oxaspiro[3.5]nonan-2-one

3-(2-oxopropyl)-1-oxaspiro[3.5]nonan-2-one (PubChem CID 102001925) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-(2-oxopropyl)-1-oxaspiro[3.5]nonan-2-one.

Molecular Properties

Compound Name3-(2-oxopropyl)-1-oxaspiro[3.5]nonan-2-one
PubChem CID102001925
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name3-(2-oxopropyl)-1-oxaspiro[3.5]nonan-2-one
SMILESCC(=O)CC1C(=O)OC12CCCCC2
InChIInChI=1S/C11H16O3/c1-8(12)7-9-10(13)14-11(9)5-3-2-4-6-11/h9H,2-7H2,1H3
InChIKeyBXOWJSPNNWQVGS-UHFFFAOYSA-N
XLogP1.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxopropyl)-1-oxaspiro[3.5]nonan-2-one?
The IUPAC name of 3-(2-oxopropyl)-1-oxaspiro[3.5]nonan-2-one (CID 102001925) is 3-(2-oxopropyl)-1-oxaspiro[3.5]nonan-2-one.
What is the SMILES notation for 3-(2-oxopropyl)-1-oxaspiro[3.5]nonan-2-one?
The canonical SMILES for 3-(2-oxopropyl)-1-oxaspiro[3.5]nonan-2-one is CC(=O)CC1C(=O)OC12CCCCC2.
What is the InChIKey of 3-(2-oxopropyl)-1-oxaspiro[3.5]nonan-2-one?
The InChIKey is BXOWJSPNNWQVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-8(12)7-9-10(13)14-11(9)5-3-2-4-6-11/h9H,2-7H2,1H3.
What are the key properties of 3-(2-oxopropyl)-1-oxaspiro[3.5]nonan-2-one?
3-(2-oxopropyl)-1-oxaspiro[3.5]nonan-2-one has a molecular weight of 196.25 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxopropyl)-1-oxaspiro[3.5]nonan-2-one is sourced from PubChem (CID 102001925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).