3,3-dimethyl-2,4-dioxaspiro[5.5]undec-9-ene-1,5-dione

C11H14O4 — CID 13448189

IUPAC3,3-dimethyl-2,4-dioxaspiro[5.5]undec-9-ene-1,5-dione
SMILESCC1(C)OC(=O)C2(CC=CCC2)C(=O)O1
InChIInChI=1S/C11H14O4/c1-10(2)14-8(12)11(9(13)15-10)6-4-3-5-7-11/h3-4H,5-7H2,1-2H3
InChIKeyPVFGKNXCVGTPEY-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.55
Rot. Bonds

About 3,3-dimethyl-2,4-dioxaspiro[5.5]undec-9-ene-1,5-dione

3,3-dimethyl-2,4-dioxaspiro[5.5]undec-9-ene-1,5-dione (PubChem CID 13448189) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 3,3-dimethyl-2,4-dioxaspiro[5.5]undec-9-ene-1,5-dione.

Molecular Properties

Compound Name3,3-dimethyl-2,4-dioxaspiro[5.5]undec-9-ene-1,5-dione
PubChem CID13448189
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name3,3-dimethyl-2,4-dioxaspiro[5.5]undec-9-ene-1,5-dione
SMILESCC1(C)OC(=O)C2(CC=CCC2)C(=O)O1
InChIInChI=1S/C11H14O4/c1-10(2)14-8(12)11(9(13)15-10)6-4-3-5-7-11/h3-4H,5-7H2,1-2H3
InChIKeyPVFGKNXCVGTPEY-UHFFFAOYSA-N
XLogP1.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2,4-dioxaspiro[5.5]undec-9-ene-1,5-dione?
The IUPAC name of 3,3-dimethyl-2,4-dioxaspiro[5.5]undec-9-ene-1,5-dione (CID 13448189) is 3,3-dimethyl-2,4-dioxaspiro[5.5]undec-9-ene-1,5-dione.
What is the SMILES notation for 3,3-dimethyl-2,4-dioxaspiro[5.5]undec-9-ene-1,5-dione?
The canonical SMILES for 3,3-dimethyl-2,4-dioxaspiro[5.5]undec-9-ene-1,5-dione is CC1(C)OC(=O)C2(CC=CCC2)C(=O)O1.
What is the InChIKey of 3,3-dimethyl-2,4-dioxaspiro[5.5]undec-9-ene-1,5-dione?
The InChIKey is PVFGKNXCVGTPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-10(2)14-8(12)11(9(13)15-10)6-4-3-5-7-11/h3-4H,5-7H2,1-2H3.
What are the key properties of 3,3-dimethyl-2,4-dioxaspiro[5.5]undec-9-ene-1,5-dione?
3,3-dimethyl-2,4-dioxaspiro[5.5]undec-9-ene-1,5-dione has a molecular weight of 210.23 g/mol, XLogP of 1.55, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2,4-dioxaspiro[5.5]undec-9-ene-1,5-dione is sourced from PubChem (CID 13448189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).