3,9-dioxaspiro[5.5]undecane-2,4-dione

C9H12O4 — CID 138991363

IUPAC3,9-dioxaspiro[5.5]undecane-2,4-dione
SMILESO=C1CC2(CCOCC2)CC(=O)O1
InChIInChI=1S/C9H12O4/c10-7-5-9(6-8(11)13-7)1-3-12-4-2-9/h1-6H2
InChIKeyDMPPXQOLVMGDAS-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.65
Rot. Bonds

About 3,9-dioxaspiro[5.5]undecane-2,4-dione

3,9-dioxaspiro[5.5]undecane-2,4-dione (PubChem CID 138991363) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 3,9-dioxaspiro[5.5]undecane-2,4-dione.

Molecular Properties

Compound Name3,9-dioxaspiro[5.5]undecane-2,4-dione
PubChem CID138991363
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name3,9-dioxaspiro[5.5]undecane-2,4-dione
SMILESO=C1CC2(CCOCC2)CC(=O)O1
InChIInChI=1S/C9H12O4/c10-7-5-9(6-8(11)13-7)1-3-12-4-2-9/h1-6H2
InChIKeyDMPPXQOLVMGDAS-UHFFFAOYSA-N
XLogP0.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.65
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 3,9-dioxaspiro[5.5]undecane-2,4-dione?
The IUPAC name of 3,9-dioxaspiro[5.5]undecane-2,4-dione (CID 138991363) is 3,9-dioxaspiro[5.5]undecane-2,4-dione.
What is the SMILES notation for 3,9-dioxaspiro[5.5]undecane-2,4-dione?
The canonical SMILES for 3,9-dioxaspiro[5.5]undecane-2,4-dione is O=C1CC2(CCOCC2)CC(=O)O1.
What is the InChIKey of 3,9-dioxaspiro[5.5]undecane-2,4-dione?
The InChIKey is DMPPXQOLVMGDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c10-7-5-9(6-8(11)13-7)1-3-12-4-2-9/h1-6H2.
What are the key properties of 3,9-dioxaspiro[5.5]undecane-2,4-dione?
3,9-dioxaspiro[5.5]undecane-2,4-dione has a molecular weight of 184.19 g/mol, XLogP of 0.65, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dioxaspiro[5.5]undecane-2,4-dione is sourced from PubChem (CID 138991363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).