1,5-ditert-butyl-7-oxabicyclo[4.1.0]hept-4-ene-2,3-dione

C14H20O3 — CID 15667958

IUPAC1,5-ditert-butyl-7-oxabicyclo[4.1.0]hept-4-ene-2,3-dione
SMILESCC(C)(C)C1=CC(=O)C(=O)C2(C(C)(C)C)OC12
InChIInChI=1S/C14H20O3/c1-12(2,3)8-7-9(15)10(16)14(11(8)17-14)13(4,5)6/h7,11H,1-6H3
InChIKeyYDRPZLMYOHNXMF-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.29
Rot. Bonds

About 1,5-ditert-butyl-7-oxabicyclo[4.1.0]hept-4-ene-2,3-dione

1,5-ditert-butyl-7-oxabicyclo[4.1.0]hept-4-ene-2,3-dione (PubChem CID 15667958) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1,5-ditert-butyl-7-oxabicyclo[4.1.0]hept-4-ene-2,3-dione.

Molecular Properties

Compound Name1,5-ditert-butyl-7-oxabicyclo[4.1.0]hept-4-ene-2,3-dione
PubChem CID15667958
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name1,5-ditert-butyl-7-oxabicyclo[4.1.0]hept-4-ene-2,3-dione
SMILESCC(C)(C)C1=CC(=O)C(=O)C2(C(C)(C)C)OC12
InChIInChI=1S/C14H20O3/c1-12(2,3)8-7-9(15)10(16)14(11(8)17-14)13(4,5)6/h7,11H,1-6H3
InChIKeyYDRPZLMYOHNXMF-UHFFFAOYSA-N
XLogP2.29
TPSA46.67 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 ≤ 52.29
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5-ditert-butyl-7-oxabicyclo[4.1.0]hept-4-ene-2,3-dione?
The IUPAC name of 1,5-ditert-butyl-7-oxabicyclo[4.1.0]hept-4-ene-2,3-dione (CID 15667958) is 1,5-ditert-butyl-7-oxabicyclo[4.1.0]hept-4-ene-2,3-dione.
What is the SMILES notation for 1,5-ditert-butyl-7-oxabicyclo[4.1.0]hept-4-ene-2,3-dione?
The canonical SMILES for 1,5-ditert-butyl-7-oxabicyclo[4.1.0]hept-4-ene-2,3-dione is CC(C)(C)C1=CC(=O)C(=O)C2(C(C)(C)C)OC12.
What is the InChIKey of 1,5-ditert-butyl-7-oxabicyclo[4.1.0]hept-4-ene-2,3-dione?
The InChIKey is YDRPZLMYOHNXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-12(2,3)8-7-9(15)10(16)14(11(8)17-14)13(4,5)6/h7,11H,1-6H3.
What are the key properties of 1,5-ditert-butyl-7-oxabicyclo[4.1.0]hept-4-ene-2,3-dione?
1,5-ditert-butyl-7-oxabicyclo[4.1.0]hept-4-ene-2,3-dione has a molecular weight of 236.31 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-ditert-butyl-7-oxabicyclo[4.1.0]hept-4-ene-2,3-dione is sourced from PubChem (CID 15667958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).