4,6-ditert-butyloxepine-2,5-dione

C14H20O3 — CID 102022892

IUPAC4,6-ditert-butyloxepine-2,5-dione
SMILESCC(C)(C)c1coc(=O)cc(C(C)(C)C)c1=O
InChIInChI=1S/C14H20O3/c1-13(2,3)9-7-11(15)17-8-10(12(9)16)14(4,5)6/h7-8H,1-6H3
InChIKeyYFHYVTQJNOQBIX-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.60
Rot. Bonds

About 4,6-ditert-butyloxepine-2,5-dione

4,6-ditert-butyloxepine-2,5-dione (PubChem CID 102022892) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 4,6-ditert-butyloxepine-2,5-dione.

Molecular Properties

Compound Name4,6-ditert-butyloxepine-2,5-dione
PubChem CID102022892
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name4,6-ditert-butyloxepine-2,5-dione
SMILESCC(C)(C)c1coc(=O)cc(C(C)(C)C)c1=O
InChIInChI=1S/C14H20O3/c1-13(2,3)9-7-11(15)17-8-10(12(9)16)14(4,5)6/h7-8H,1-6H3
InChIKeyYFHYVTQJNOQBIX-UHFFFAOYSA-N
XLogP2.60
TPSA47.28 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 ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,6-ditert-butyloxepine-2,5-dione?
The IUPAC name of 4,6-ditert-butyloxepine-2,5-dione (CID 102022892) is 4,6-ditert-butyloxepine-2,5-dione.
What is the SMILES notation for 4,6-ditert-butyloxepine-2,5-dione?
The canonical SMILES for 4,6-ditert-butyloxepine-2,5-dione is CC(C)(C)c1coc(=O)cc(C(C)(C)C)c1=O.
What is the InChIKey of 4,6-ditert-butyloxepine-2,5-dione?
The InChIKey is YFHYVTQJNOQBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-13(2,3)9-7-11(15)17-8-10(12(9)16)14(4,5)6/h7-8H,1-6H3.
What are the key properties of 4,6-ditert-butyloxepine-2,5-dione?
4,6-ditert-butyloxepine-2,5-dione has a molecular weight of 236.31 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-ditert-butyloxepine-2,5-dione is sourced from PubChem (CID 102022892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).