8,11-dimethyl-4-oxatricyclo[7.2.2.02,6]tridecane-3,5-dione

C14H20O3 — CID 20661450

IUPAC8,11-dimethyl-4-oxatricyclo[7.2.2.02,6]tridecane-3,5-dione
SMILESCC1CC2C(=O)OC(=O)C2C2CCC1CC2C
InChIInChI=1S/C14H20O3/c1-7-6-11-12(14(16)17-13(11)15)10-4-3-9(7)5-8(10)2/h7-12H,3-6H2,1-2H3
InChIKeyVMKATWXWVDSXMN-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.39
Rot. Bonds

About 8,11-dimethyl-4-oxatricyclo[7.2.2.02,6]tridecane-3,5-dione

8,11-dimethyl-4-oxatricyclo[7.2.2.02,6]tridecane-3,5-dione (PubChem CID 20661450) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 8,11-dimethyl-4-oxatricyclo[7.2.2.02,6]tridecane-3,5-dione.

Molecular Properties

Compound Name8,11-dimethyl-4-oxatricyclo[7.2.2.02,6]tridecane-3,5-dione
PubChem CID20661450
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name8,11-dimethyl-4-oxatricyclo[7.2.2.02,6]tridecane-3,5-dione
SMILESCC1CC2C(=O)OC(=O)C2C2CCC1CC2C
InChIInChI=1S/C14H20O3/c1-7-6-11-12(14(16)17-13(11)15)10-4-3-9(7)5-8(10)2/h7-12H,3-6H2,1-2H3
InChIKeyVMKATWXWVDSXMN-UHFFFAOYSA-N
XLogP2.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 8,11-dimethyl-4-oxatricyclo[7.2.2.02,6]tridecane-3,5-dione?
The IUPAC name of 8,11-dimethyl-4-oxatricyclo[7.2.2.02,6]tridecane-3,5-dione (CID 20661450) is 8,11-dimethyl-4-oxatricyclo[7.2.2.02,6]tridecane-3,5-dione.
What is the SMILES notation for 8,11-dimethyl-4-oxatricyclo[7.2.2.02,6]tridecane-3,5-dione?
The canonical SMILES for 8,11-dimethyl-4-oxatricyclo[7.2.2.02,6]tridecane-3,5-dione is CC1CC2C(=O)OC(=O)C2C2CCC1CC2C.
What is the InChIKey of 8,11-dimethyl-4-oxatricyclo[7.2.2.02,6]tridecane-3,5-dione?
The InChIKey is VMKATWXWVDSXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-7-6-11-12(14(16)17-13(11)15)10-4-3-9(7)5-8(10)2/h7-12H,3-6H2,1-2H3.
What are the key properties of 8,11-dimethyl-4-oxatricyclo[7.2.2.02,6]tridecane-3,5-dione?
8,11-dimethyl-4-oxatricyclo[7.2.2.02,6]tridecane-3,5-dione has a molecular weight of 236.31 g/mol, XLogP of 2.39, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,11-dimethyl-4-oxatricyclo[7.2.2.02,6]tridecane-3,5-dione is sourced from PubChem (CID 20661450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).