2-ethyl-4,7-dihydro-1,3-dioxepine

C7H12O2 — CID 11029866

IUPAC2-ethyl-4,7-dihydro-1,3-dioxepine
SMILESCCC1OCC=CCO1
InChIInChI=1S/C7H12O2/c1-2-7-8-5-3-4-6-9-7/h3-4,7H,2,5-6H2,1H3
InChIKeyVICALGOGLKPPGY-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.33
Rot. Bonds1

About 2-ethyl-4,7-dihydro-1,3-dioxepine

2-ethyl-4,7-dihydro-1,3-dioxepine (PubChem CID 11029866) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 2-ethyl-4,7-dihydro-1,3-dioxepine.

Molecular Properties

Compound Name2-ethyl-4,7-dihydro-1,3-dioxepine
PubChem CID11029866
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name2-ethyl-4,7-dihydro-1,3-dioxepine
SMILESCCC1OCC=CCO1
InChIInChI=1S/C7H12O2/c1-2-7-8-5-3-4-6-9-7/h3-4,7H,2,5-6H2,1H3
InChIKeyVICALGOGLKPPGY-UHFFFAOYSA-N
XLogP1.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.33
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-ethyl-4,7-dihydro-1,3-dioxepine?
The IUPAC name of 2-ethyl-4,7-dihydro-1,3-dioxepine (CID 11029866) is 2-ethyl-4,7-dihydro-1,3-dioxepine.
What is the SMILES notation for 2-ethyl-4,7-dihydro-1,3-dioxepine?
The canonical SMILES for 2-ethyl-4,7-dihydro-1,3-dioxepine is CCC1OCC=CCO1.
What is the InChIKey of 2-ethyl-4,7-dihydro-1,3-dioxepine?
The InChIKey is VICALGOGLKPPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-2-7-8-5-3-4-6-9-7/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 2-ethyl-4,7-dihydro-1,3-dioxepine?
2-ethyl-4,7-dihydro-1,3-dioxepine has a molecular weight of 128.17 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4,7-dihydro-1,3-dioxepine is sourced from PubChem (CID 11029866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).