3-tert-butyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

C10H12O3 — CID 24840751

IUPAC3-tert-butyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCC(C)(C)C1=CC(=O)C2OC2C1=O
InChIInChI=1S/C10H12O3/c1-10(2,3)5-4-6(11)8-9(13-8)7(5)12/h4,8-9H,1-3H3
InChIKeyZMTGGXREUMKXBC-UHFFFAOYSA-N
MW180.20 g/mol
LogP0.88
Rot. Bonds

About 3-tert-butyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

3-tert-butyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (PubChem CID 24840751) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 3-tert-butyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.

Molecular Properties

Compound Name3-tert-butyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
PubChem CID24840751
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name3-tert-butyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCC(C)(C)C1=CC(=O)C2OC2C1=O
InChIInChI=1S/C10H12O3/c1-10(2,3)5-4-6(11)8-9(13-8)7(5)12/h4,8-9H,1-3H3
InChIKeyZMTGGXREUMKXBC-UHFFFAOYSA-N
XLogP0.88
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.88
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 3-tert-butyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The IUPAC name of 3-tert-butyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (CID 24840751) is 3-tert-butyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.
What is the SMILES notation for 3-tert-butyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The canonical SMILES for 3-tert-butyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is CC(C)(C)C1=CC(=O)C2OC2C1=O.
What is the InChIKey of 3-tert-butyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The InChIKey is ZMTGGXREUMKXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-10(2,3)5-4-6(11)8-9(13-8)7(5)12/h4,8-9H,1-3H3.
What are the key properties of 3-tert-butyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
3-tert-butyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione has a molecular weight of 180.20 g/mol, XLogP of 0.88, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is sourced from PubChem (CID 24840751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).