1,4-ditert-butyl-2,5-dioxabicyclo[2.2.1]heptane-3,6-dione

C13H20O4 — CID 14172681

IUPAC1,4-ditert-butyl-2,5-dioxabicyclo[2.2.1]heptane-3,6-dione
SMILESCC(C)(C)C12CC(C(C)(C)C)(OC1=O)C(=O)O2
InChIInChI=1S/C13H20O4/c1-10(2,3)12-7-13(9(15)16-12,11(4,5)6)17-8(12)14/h7H2,1-6H3
InChIKeyQBGVBSIFERBAQD-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.06
Rot. Bonds

About 1,4-ditert-butyl-2,5-dioxabicyclo[2.2.1]heptane-3,6-dione

1,4-ditert-butyl-2,5-dioxabicyclo[2.2.1]heptane-3,6-dione (PubChem CID 14172681) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 1,4-ditert-butyl-2,5-dioxabicyclo[2.2.1]heptane-3,6-dione.

Molecular Properties

Compound Name1,4-ditert-butyl-2,5-dioxabicyclo[2.2.1]heptane-3,6-dione
PubChem CID14172681
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name1,4-ditert-butyl-2,5-dioxabicyclo[2.2.1]heptane-3,6-dione
SMILESCC(C)(C)C12CC(C(C)(C)C)(OC1=O)C(=O)O2
InChIInChI=1S/C13H20O4/c1-10(2,3)12-7-13(9(15)16-12,11(4,5)6)17-8(12)14/h7H2,1-6H3
InChIKeyQBGVBSIFERBAQD-UHFFFAOYSA-N
XLogP2.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-ditert-butyl-2,5-dioxabicyclo[2.2.1]heptane-3,6-dione?
The IUPAC name of 1,4-ditert-butyl-2,5-dioxabicyclo[2.2.1]heptane-3,6-dione (CID 14172681) is 1,4-ditert-butyl-2,5-dioxabicyclo[2.2.1]heptane-3,6-dione.
What is the SMILES notation for 1,4-ditert-butyl-2,5-dioxabicyclo[2.2.1]heptane-3,6-dione?
The canonical SMILES for 1,4-ditert-butyl-2,5-dioxabicyclo[2.2.1]heptane-3,6-dione is CC(C)(C)C12CC(C(C)(C)C)(OC1=O)C(=O)O2.
What is the InChIKey of 1,4-ditert-butyl-2,5-dioxabicyclo[2.2.1]heptane-3,6-dione?
The InChIKey is QBGVBSIFERBAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-10(2,3)12-7-13(9(15)16-12,11(4,5)6)17-8(12)14/h7H2,1-6H3.
What are the key properties of 1,4-ditert-butyl-2,5-dioxabicyclo[2.2.1]heptane-3,6-dione?
1,4-ditert-butyl-2,5-dioxabicyclo[2.2.1]heptane-3,6-dione has a molecular weight of 240.30 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butyl-2,5-dioxabicyclo[2.2.1]heptane-3,6-dione is sourced from PubChem (CID 14172681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).