5H-1,4-dioxepin-3-one

C5H6O3 — CID 67378270

IUPAC5H-1,4-dioxepin-3-one
SMILESO=C1COC=CCO1
InChIInChI=1S/C5H6O3/c6-5-4-7-2-1-3-8-5/h1-2H,3-4H2
InChIKeyVDUIVSUSFAZIRM-UHFFFAOYSA-N
MW114.10 g/mol
LogP0.07
Rot. Bonds

About 5H-1,4-dioxepin-3-one

5H-1,4-dioxepin-3-one (PubChem CID 67378270) has the molecular formula C5H6O3 and a molecular weight of 114.10 g/mol. Its IUPAC name is 5H-1,4-dioxepin-3-one.

Molecular Properties

Compound Name5H-1,4-dioxepin-3-one
PubChem CID67378270
Molecular FormulaC5H6O3
Molecular Weight114.10 g/mol
Exact Mass114.03
IUPAC Name5H-1,4-dioxepin-3-one
SMILESO=C1COC=CCO1
InChIInChI=1S/C5H6O3/c6-5-4-7-2-1-3-8-5/h1-2H,3-4H2
InChIKeyVDUIVSUSFAZIRM-UHFFFAOYSA-N
XLogP0.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.10
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5H-1,4-dioxepin-3-one?
The IUPAC name of 5H-1,4-dioxepin-3-one (CID 67378270) is 5H-1,4-dioxepin-3-one.
What is the SMILES notation for 5H-1,4-dioxepin-3-one?
The canonical SMILES for 5H-1,4-dioxepin-3-one is O=C1COC=CCO1.
What is the InChIKey of 5H-1,4-dioxepin-3-one?
The InChIKey is VDUIVSUSFAZIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3/c6-5-4-7-2-1-3-8-5/h1-2H,3-4H2.
What are the key properties of 5H-1,4-dioxepin-3-one?
5H-1,4-dioxepin-3-one has a molecular weight of 114.10 g/mol, XLogP of 0.07, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5H-1,4-dioxepin-3-one is sourced from PubChem (CID 67378270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).