3,3,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione

C10H14O4 — CID 13424781

IUPAC3,3,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCC1CC2(CC(C)(C)OC2=O)C(=O)O1
InChIInChI=1S/C10H14O4/c1-6-4-10(7(11)13-6)5-9(2,3)14-8(10)12/h6H,4-5H2,1-3H3
InChIKeyOCJUILWHROMIPZ-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.03
Rot. Bonds

About 3,3,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione

3,3,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione (PubChem CID 13424781) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 3,3,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione.

Molecular Properties

Compound Name3,3,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
PubChem CID13424781
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name3,3,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCC1CC2(CC(C)(C)OC2=O)C(=O)O1
InChIInChI=1S/C10H14O4/c1-6-4-10(7(11)13-6)5-9(2,3)14-8(10)12/h6H,4-5H2,1-3H3
InChIKeyOCJUILWHROMIPZ-UHFFFAOYSA-N
XLogP1.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.03
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 3,3,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The IUPAC name of 3,3,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione (CID 13424781) is 3,3,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione.
What is the SMILES notation for 3,3,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The canonical SMILES for 3,3,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione is CC1CC2(CC(C)(C)OC2=O)C(=O)O1.
What is the InChIKey of 3,3,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The InChIKey is OCJUILWHROMIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-6-4-10(7(11)13-6)5-9(2,3)14-8(10)12/h6H,4-5H2,1-3H3.
What are the key properties of 3,3,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
3,3,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione has a molecular weight of 198.22 g/mol, XLogP of 1.03, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione is sourced from PubChem (CID 13424781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).