4-tert-butylspiro[7-oxabicyclo[4.1.0]hept-1(6)-ene-5,1'-cyclopropane]-2,3-dione

C12H14O3 — CID 121014261

IUPAC4-tert-butylspiro[7-oxabicyclo[4.1.0]hept-1(6)-ene-5,1'-cyclopropane]-2,3-dione
SMILESCC(C)(C)C1C(=O)C(=O)C2=C(O2)C12CC2
InChIInChI=1S/C12H14O3/c1-11(2,3)9-7(14)6(13)8-10(15-8)12(9)4-5-12/h9H,4-5H2,1-3H3
InChIKeyLZCFWIACNMVVEZ-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.82
Rot. Bonds

About 4-tert-butylspiro[7-oxabicyclo[4.1.0]hept-1(6)-ene-5,1'-cyclopropane]-2,3-dione

4-tert-butylspiro[7-oxabicyclo[4.1.0]hept-1(6)-ene-5,1'-cyclopropane]-2,3-dione (PubChem CID 121014261) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 4-tert-butylspiro[7-oxabicyclo[4.1.0]hept-1(6)-ene-5,1'-cyclopropane]-2,3-dione.

Molecular Properties

Compound Name4-tert-butylspiro[7-oxabicyclo[4.1.0]hept-1(6)-ene-5,1'-cyclopropane]-2,3-dione
PubChem CID121014261
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name4-tert-butylspiro[7-oxabicyclo[4.1.0]hept-1(6)-ene-5,1'-cyclopropane]-2,3-dione
SMILESCC(C)(C)C1C(=O)C(=O)C2=C(O2)C12CC2
InChIInChI=1S/C12H14O3/c1-11(2,3)9-7(14)6(13)8-10(15-8)12(9)4-5-12/h9H,4-5H2,1-3H3
InChIKeyLZCFWIACNMVVEZ-UHFFFAOYSA-N
XLogP1.82
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 4-tert-butylspiro[7-oxabicyclo[4.1.0]hept-1(6)-ene-5,1'-cyclopropane]-2,3-dione with MolForge

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Related Compounds

4-Methoxy-1-propan-2-ylbicyclo[4.1.0]hept-4-ene-2,3-dione
CID 166446948
3-Tert-butyl-7-oxabicyclo[4.1.0]hept-1(6)-ene-2,5-dione
CID 54390910
4-Butylspiro[7-oxabicyclo[4.1.0]hept-1(6)-ene-5,1'-cyclopropane]-2,3-dione
CID 121012843

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylspiro[7-oxabicyclo[4.1.0]hept-1(6)-ene-5,1'-cyclopropane]-2,3-dione?
The IUPAC name of 4-tert-butylspiro[7-oxabicyclo[4.1.0]hept-1(6)-ene-5,1'-cyclopropane]-2,3-dione (CID 121014261) is 4-tert-butylspiro[7-oxabicyclo[4.1.0]hept-1(6)-ene-5,1'-cyclopropane]-2,3-dione.
What is the SMILES notation for 4-tert-butylspiro[7-oxabicyclo[4.1.0]hept-1(6)-ene-5,1'-cyclopropane]-2,3-dione?
The canonical SMILES for 4-tert-butylspiro[7-oxabicyclo[4.1.0]hept-1(6)-ene-5,1'-cyclopropane]-2,3-dione is CC(C)(C)C1C(=O)C(=O)C2=C(O2)C12CC2.
What is the InChIKey of 4-tert-butylspiro[7-oxabicyclo[4.1.0]hept-1(6)-ene-5,1'-cyclopropane]-2,3-dione?
The InChIKey is LZCFWIACNMVVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-11(2,3)9-7(14)6(13)8-10(15-8)12(9)4-5-12/h9H,4-5H2,1-3H3.
What are the key properties of 4-tert-butylspiro[7-oxabicyclo[4.1.0]hept-1(6)-ene-5,1'-cyclopropane]-2,3-dione?
4-tert-butylspiro[7-oxabicyclo[4.1.0]hept-1(6)-ene-5,1'-cyclopropane]-2,3-dione has a molecular weight of 206.24 g/mol, XLogP of 1.82, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylspiro[7-oxabicyclo[4.1.0]hept-1(6)-ene-5,1'-cyclopropane]-2,3-dione is sourced from PubChem (CID 121014261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).