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

C10H12F2O4 — CID 165484261

IUPAC7-(2,2-difluoroacetyl)-1,4-dioxaspiro[4.5]decan-8-one
SMILESO=C1CCC2(CC1C(=O)C(F)F)OCCO2
InChIInChI=1S/C10H12F2O4/c11-9(12)8(14)6-5-10(2-1-7(6)13)15-3-4-16-10/h6,9H,1-5H2
InChIKeyCWCIAWBLQIWALX-UHFFFAOYSA-N
MW234.20 g/mol
LogP0.93
Rot. Bonds2

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

7-(2,2-difluoroacetyl)-1,4-dioxaspiro[4.5]decan-8-one (PubChem CID 165484261) has the molecular formula C10H12F2O4 and a molecular weight of 234.20 g/mol. Its IUPAC name is 7-(2,2-difluoroacetyl)-1,4-dioxaspiro[4.5]decan-8-one.

Molecular Properties

Compound Name7-(2,2-difluoroacetyl)-1,4-dioxaspiro[4.5]decan-8-one
PubChem CID165484261
Molecular FormulaC10H12F2O4
Molecular Weight234.20 g/mol
Exact Mass234.07
IUPAC Name7-(2,2-difluoroacetyl)-1,4-dioxaspiro[4.5]decan-8-one
SMILESO=C1CCC2(CC1C(=O)C(F)F)OCCO2
InChIInChI=1S/C10H12F2O4/c11-9(12)8(14)6-5-10(2-1-7(6)13)15-3-4-16-10/h6,9H,1-5H2
InChIKeyCWCIAWBLQIWALX-UHFFFAOYSA-N
XLogP0.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2,2-difluoroacetyl)-1,4-dioxaspiro[4.5]decan-8-one?
The IUPAC name of 7-(2,2-difluoroacetyl)-1,4-dioxaspiro[4.5]decan-8-one (CID 165484261) is 7-(2,2-difluoroacetyl)-1,4-dioxaspiro[4.5]decan-8-one.
What is the SMILES notation for 7-(2,2-difluoroacetyl)-1,4-dioxaspiro[4.5]decan-8-one?
The canonical SMILES for 7-(2,2-difluoroacetyl)-1,4-dioxaspiro[4.5]decan-8-one is O=C1CCC2(CC1C(=O)C(F)F)OCCO2.
What is the InChIKey of 7-(2,2-difluoroacetyl)-1,4-dioxaspiro[4.5]decan-8-one?
The InChIKey is CWCIAWBLQIWALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2O4/c11-9(12)8(14)6-5-10(2-1-7(6)13)15-3-4-16-10/h6,9H,1-5H2.
What are the key properties of 7-(2,2-difluoroacetyl)-1,4-dioxaspiro[4.5]decan-8-one?
7-(2,2-difluoroacetyl)-1,4-dioxaspiro[4.5]decan-8-one has a molecular weight of 234.20 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-difluoroacetyl)-1,4-dioxaspiro[4.5]decan-8-one is sourced from PubChem (CID 165484261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).