2,2,9-trimethyl-1-oxaspiro[4.5]dec-8-ene-6,7,10-trione

C12H14O4 — CID 53473805

IUPAC2,2,9-trimethyl-1-oxaspiro[4.5]dec-8-ene-6,7,10-trione
SMILESCC1=CC(=O)C(=O)C2(CCC(C)(C)O2)C1=O
InChIInChI=1S/C12H14O4/c1-7-6-8(13)10(15)12(9(7)14)5-4-11(2,3)16-12/h6H,4-5H2,1-3H3
InChIKeyNKBUICVMCLWIQK-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.98
Rot. Bonds

About 2,2,9-trimethyl-1-oxaspiro[4.5]dec-8-ene-6,7,10-trione

2,2,9-trimethyl-1-oxaspiro[4.5]dec-8-ene-6,7,10-trione (PubChem CID 53473805) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2,2,9-trimethyl-1-oxaspiro[4.5]dec-8-ene-6,7,10-trione.

Molecular Properties

Compound Name2,2,9-trimethyl-1-oxaspiro[4.5]dec-8-ene-6,7,10-trione
PubChem CID53473805
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name2,2,9-trimethyl-1-oxaspiro[4.5]dec-8-ene-6,7,10-trione
SMILESCC1=CC(=O)C(=O)C2(CCC(C)(C)O2)C1=O
InChIInChI=1S/C12H14O4/c1-7-6-8(13)10(15)12(9(7)14)5-4-11(2,3)16-12/h6H,4-5H2,1-3H3
InChIKeyNKBUICVMCLWIQK-UHFFFAOYSA-N
XLogP0.98
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,9-trimethyl-1-oxaspiro[4.5]dec-8-ene-6,7,10-trione?
The IUPAC name of 2,2,9-trimethyl-1-oxaspiro[4.5]dec-8-ene-6,7,10-trione (CID 53473805) is 2,2,9-trimethyl-1-oxaspiro[4.5]dec-8-ene-6,7,10-trione.
What is the SMILES notation for 2,2,9-trimethyl-1-oxaspiro[4.5]dec-8-ene-6,7,10-trione?
The canonical SMILES for 2,2,9-trimethyl-1-oxaspiro[4.5]dec-8-ene-6,7,10-trione is CC1=CC(=O)C(=O)C2(CCC(C)(C)O2)C1=O.
What is the InChIKey of 2,2,9-trimethyl-1-oxaspiro[4.5]dec-8-ene-6,7,10-trione?
The InChIKey is NKBUICVMCLWIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-7-6-8(13)10(15)12(9(7)14)5-4-11(2,3)16-12/h6H,4-5H2,1-3H3.
What are the key properties of 2,2,9-trimethyl-1-oxaspiro[4.5]dec-8-ene-6,7,10-trione?
2,2,9-trimethyl-1-oxaspiro[4.5]dec-8-ene-6,7,10-trione has a molecular weight of 222.24 g/mol, XLogP of 0.98, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,9-trimethyl-1-oxaspiro[4.5]dec-8-ene-6,7,10-trione is sourced from PubChem (CID 53473805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).