1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane-2,5-dione

C9H12O3 — CID 3853254

IUPAC1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane-2,5-dione
SMILESCC1(C)CC(=O)C2OC2(C)C1=O
InChIInChI=1S/C9H12O3/c1-8(2)4-5(10)6-9(3,12-6)7(8)11/h6H,4H2,1-3H3
InChIKeyVOFRQXZPJRQJIW-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.71
Rot. Bonds

About 1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane-2,5-dione

1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane-2,5-dione (PubChem CID 3853254) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane-2,5-dione.

Molecular Properties

Compound Name1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane-2,5-dione
PubChem CID3853254
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane-2,5-dione
SMILESCC1(C)CC(=O)C2OC2(C)C1=O
InChIInChI=1S/C9H12O3/c1-8(2)4-5(10)6-9(3,12-6)7(8)11/h6H,4H2,1-3H3
InChIKeyVOFRQXZPJRQJIW-UHFFFAOYSA-N
XLogP0.71
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane-2,5-dione?
The IUPAC name of 1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane-2,5-dione (CID 3853254) is 1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane-2,5-dione.
What is the SMILES notation for 1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane-2,5-dione?
The canonical SMILES for 1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane-2,5-dione is CC1(C)CC(=O)C2OC2(C)C1=O.
What is the InChIKey of 1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane-2,5-dione?
The InChIKey is VOFRQXZPJRQJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-8(2)4-5(10)6-9(3,12-6)7(8)11/h6H,4H2,1-3H3.
What are the key properties of 1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane-2,5-dione?
1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane-2,5-dione has a molecular weight of 168.19 g/mol, XLogP of 0.71, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane-2,5-dione is sourced from PubChem (CID 3853254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).