2-tert-butyl-4,7-dihydro-1,3-dioxepine

C9H16O2 — CID 11062630

IUPAC2-tert-butyl-4,7-dihydro-1,3-dioxepine
SMILESCC(C)(C)C1OCC=CCO1
InChIInChI=1S/C9H16O2/c1-9(2,3)8-10-6-4-5-7-11-8/h4-5,8H,6-7H2,1-3H3
InChIKeyJSROIHUHSNGIMB-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.96
Rot. Bonds

About 2-tert-butyl-4,7-dihydro-1,3-dioxepine

2-tert-butyl-4,7-dihydro-1,3-dioxepine (PubChem CID 11062630) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 2-tert-butyl-4,7-dihydro-1,3-dioxepine.

Molecular Properties

Compound Name2-tert-butyl-4,7-dihydro-1,3-dioxepine
PubChem CID11062630
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name2-tert-butyl-4,7-dihydro-1,3-dioxepine
SMILESCC(C)(C)C1OCC=CCO1
InChIInChI=1S/C9H16O2/c1-9(2,3)8-10-6-4-5-7-11-8/h4-5,8H,6-7H2,1-3H3
InChIKeyJSROIHUHSNGIMB-UHFFFAOYSA-N
XLogP1.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4,7-dihydro-1,3-dioxepine?
The IUPAC name of 2-tert-butyl-4,7-dihydro-1,3-dioxepine (CID 11062630) is 2-tert-butyl-4,7-dihydro-1,3-dioxepine.
What is the SMILES notation for 2-tert-butyl-4,7-dihydro-1,3-dioxepine?
The canonical SMILES for 2-tert-butyl-4,7-dihydro-1,3-dioxepine is CC(C)(C)C1OCC=CCO1.
What is the InChIKey of 2-tert-butyl-4,7-dihydro-1,3-dioxepine?
The InChIKey is JSROIHUHSNGIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-9(2,3)8-10-6-4-5-7-11-8/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 2-tert-butyl-4,7-dihydro-1,3-dioxepine?
2-tert-butyl-4,7-dihydro-1,3-dioxepine has a molecular weight of 156.22 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4,7-dihydro-1,3-dioxepine is sourced from PubChem (CID 11062630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).