2-(ethenoxymethyl)oxepane

C9H16O2 — CID 176605046

IUPAC2-(ethenoxymethyl)oxepane
SMILESC=COCC1CCCCCO1
InChIInChI=1S/C9H16O2/c1-2-10-8-9-6-4-3-5-7-11-9/h2,9H,1,3-8H2
InChIKeyGCNXUXHIBXTKSG-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.11
Rot. Bonds3

About 2-(ethenoxymethyl)oxepane

2-(ethenoxymethyl)oxepane (PubChem CID 176605046) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 2-(ethenoxymethyl)oxepane.

Molecular Properties

Compound Name2-(ethenoxymethyl)oxepane
PubChem CID176605046
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name2-(ethenoxymethyl)oxepane
SMILESC=COCC1CCCCCO1
InChIInChI=1S/C9H16O2/c1-2-10-8-9-6-4-3-5-7-11-9/h2,9H,1,3-8H2
InChIKeyGCNXUXHIBXTKSG-UHFFFAOYSA-N
XLogP2.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(ethenoxymethyl)oxepane?
The IUPAC name of 2-(ethenoxymethyl)oxepane (CID 176605046) is 2-(ethenoxymethyl)oxepane.
What is the SMILES notation for 2-(ethenoxymethyl)oxepane?
The canonical SMILES for 2-(ethenoxymethyl)oxepane is C=COCC1CCCCCO1.
What is the InChIKey of 2-(ethenoxymethyl)oxepane?
The InChIKey is GCNXUXHIBXTKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-2-10-8-9-6-4-3-5-7-11-9/h2,9H,1,3-8H2.
What are the key properties of 2-(ethenoxymethyl)oxepane?
2-(ethenoxymethyl)oxepane has a molecular weight of 156.22 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethenoxymethyl)oxepane is sourced from PubChem (CID 176605046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).