10,10-dimethyl-1-oxacycloundeca-6,8-diene-2,4,5-trione

C12H14O4 — CID 174946434

IUPAC10,10-dimethyl-1-oxacycloundeca-6,8-diene-2,4,5-trione
SMILESCC1(C)C=CC=CC(=O)C(=O)CC(=O)OC1
InChIInChI=1S/C12H14O4/c1-12(2)6-4-3-5-9(13)10(14)7-11(15)16-8-12/h3-6H,7-8H2,1-2H3
InChIKeyQVDOHJHUEJILLA-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.21
Rot. Bonds

About 10,10-dimethyl-1-oxacycloundeca-6,8-diene-2,4,5-trione

10,10-dimethyl-1-oxacycloundeca-6,8-diene-2,4,5-trione (PubChem CID 174946434) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 10,10-dimethyl-1-oxacycloundeca-6,8-diene-2,4,5-trione.

Molecular Properties

Compound Name10,10-dimethyl-1-oxacycloundeca-6,8-diene-2,4,5-trione
PubChem CID174946434
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name10,10-dimethyl-1-oxacycloundeca-6,8-diene-2,4,5-trione
SMILESCC1(C)C=CC=CC(=O)C(=O)CC(=O)OC1
InChIInChI=1S/C12H14O4/c1-12(2)6-4-3-5-9(13)10(14)7-11(15)16-8-12/h3-6H,7-8H2,1-2H3
InChIKeyQVDOHJHUEJILLA-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': '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 10,10-dimethyl-1-oxacycloundeca-6,8-diene-2,4,5-trione?
The IUPAC name of 10,10-dimethyl-1-oxacycloundeca-6,8-diene-2,4,5-trione (CID 174946434) is 10,10-dimethyl-1-oxacycloundeca-6,8-diene-2,4,5-trione.
What is the SMILES notation for 10,10-dimethyl-1-oxacycloundeca-6,8-diene-2,4,5-trione?
The canonical SMILES for 10,10-dimethyl-1-oxacycloundeca-6,8-diene-2,4,5-trione is CC1(C)C=CC=CC(=O)C(=O)CC(=O)OC1.
What is the InChIKey of 10,10-dimethyl-1-oxacycloundeca-6,8-diene-2,4,5-trione?
The InChIKey is QVDOHJHUEJILLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-12(2)6-4-3-5-9(13)10(14)7-11(15)16-8-12/h3-6H,7-8H2,1-2H3.
What are the key properties of 10,10-dimethyl-1-oxacycloundeca-6,8-diene-2,4,5-trione?
10,10-dimethyl-1-oxacycloundeca-6,8-diene-2,4,5-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 10,10-dimethyl-1-oxacycloundeca-6,8-diene-2,4,5-trione is sourced from PubChem (CID 174946434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).