7-(2-methoxyacetyl)-1,4-dioxaspiro[4.5]decan-8-one

C11H16O5 — CID 165474396

IUPAC7-(2-methoxyacetyl)-1,4-dioxaspiro[4.5]decan-8-one
SMILESCOCC(=O)C1CC2(CCC1=O)OCCO2
InChIInChI=1S/C11H16O5/c1-14-7-10(13)8-6-11(3-2-9(8)12)15-4-5-16-11/h8H,2-7H2,1H3
InChIKeyQJEVHGJWRSBTNQ-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.31
Rot. Bonds3

About 7-(2-methoxyacetyl)-1,4-dioxaspiro[4.5]decan-8-one

7-(2-methoxyacetyl)-1,4-dioxaspiro[4.5]decan-8-one (PubChem CID 165474396) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is 7-(2-methoxyacetyl)-1,4-dioxaspiro[4.5]decan-8-one.

Molecular Properties

Compound Name7-(2-methoxyacetyl)-1,4-dioxaspiro[4.5]decan-8-one
PubChem CID165474396
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name7-(2-methoxyacetyl)-1,4-dioxaspiro[4.5]decan-8-one
SMILESCOCC(=O)C1CC2(CCC1=O)OCCO2
InChIInChI=1S/C11H16O5/c1-14-7-10(13)8-6-11(3-2-9(8)12)15-4-5-16-11/h8H,2-7H2,1H3
InChIKeyQJEVHGJWRSBTNQ-UHFFFAOYSA-N
XLogP0.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxyacetyl)-1,4-dioxaspiro[4.5]decan-8-one?
The IUPAC name of 7-(2-methoxyacetyl)-1,4-dioxaspiro[4.5]decan-8-one (CID 165474396) is 7-(2-methoxyacetyl)-1,4-dioxaspiro[4.5]decan-8-one.
What is the SMILES notation for 7-(2-methoxyacetyl)-1,4-dioxaspiro[4.5]decan-8-one?
The canonical SMILES for 7-(2-methoxyacetyl)-1,4-dioxaspiro[4.5]decan-8-one is COCC(=O)C1CC2(CCC1=O)OCCO2.
What is the InChIKey of 7-(2-methoxyacetyl)-1,4-dioxaspiro[4.5]decan-8-one?
The InChIKey is QJEVHGJWRSBTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-14-7-10(13)8-6-11(3-2-9(8)12)15-4-5-16-11/h8H,2-7H2,1H3.
What are the key properties of 7-(2-methoxyacetyl)-1,4-dioxaspiro[4.5]decan-8-one?
7-(2-methoxyacetyl)-1,4-dioxaspiro[4.5]decan-8-one has a molecular weight of 228.24 g/mol, XLogP of 0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxyacetyl)-1,4-dioxaspiro[4.5]decan-8-one is sourced from PubChem (CID 165474396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).