3,3-dimethyl-1-oxacycloundeca-6,8-diene-2,4,10-trione

C12H14O4 — CID 174946436

IUPAC3,3-dimethyl-1-oxacycloundeca-6,8-diene-2,4,10-trione
SMILESCC1(C)C(=O)CC=CC=CC(=O)COC1=O
InChIInChI=1S/C12H14O4/c1-12(2)10(14)7-5-3-4-6-9(13)8-16-11(12)15/h3-6H,7-8H2,1-2H3
InChIKeyZVJRLRSJPHZHBQ-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.21
Rot. Bonds

About 3,3-dimethyl-1-oxacycloundeca-6,8-diene-2,4,10-trione

3,3-dimethyl-1-oxacycloundeca-6,8-diene-2,4,10-trione (PubChem CID 174946436) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3,3-dimethyl-1-oxacycloundeca-6,8-diene-2,4,10-trione.

Molecular Properties

Compound Name3,3-dimethyl-1-oxacycloundeca-6,8-diene-2,4,10-trione
PubChem CID174946436
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name3,3-dimethyl-1-oxacycloundeca-6,8-diene-2,4,10-trione
SMILESCC1(C)C(=O)CC=CC=CC(=O)COC1=O
InChIInChI=1S/C12H14O4/c1-12(2)10(14)7-5-3-4-6-9(13)8-16-11(12)15/h3-6H,7-8H2,1-2H3
InChIKeyZVJRLRSJPHZHBQ-UHFFFAOYSA-N
XLogP1.21
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 ≤ 51.21
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-dimethyl-1-oxacycloundeca-6,8-diene-2,4,10-trione?
The IUPAC name of 3,3-dimethyl-1-oxacycloundeca-6,8-diene-2,4,10-trione (CID 174946436) is 3,3-dimethyl-1-oxacycloundeca-6,8-diene-2,4,10-trione.
What is the SMILES notation for 3,3-dimethyl-1-oxacycloundeca-6,8-diene-2,4,10-trione?
The canonical SMILES for 3,3-dimethyl-1-oxacycloundeca-6,8-diene-2,4,10-trione is CC1(C)C(=O)CC=CC=CC(=O)COC1=O.
What is the InChIKey of 3,3-dimethyl-1-oxacycloundeca-6,8-diene-2,4,10-trione?
The InChIKey is ZVJRLRSJPHZHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-12(2)10(14)7-5-3-4-6-9(13)8-16-11(12)15/h3-6H,7-8H2,1-2H3.
What are the key properties of 3,3-dimethyl-1-oxacycloundeca-6,8-diene-2,4,10-trione?
3,3-dimethyl-1-oxacycloundeca-6,8-diene-2,4,10-trione has a molecular weight of 222.24 g/mol, XLogP of 1.21, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-oxacycloundeca-6,8-diene-2,4,10-trione is sourced from PubChem (CID 174946436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).