2-(oxan-2-yl)oxepine

C11H14O2 — CID 172741930

IUPAC2-(oxan-2-yl)oxepine
SMILESC1=CC=C(C2CCCCO2)OC=C1
InChIInChI=1S/C11H14O2/c1-2-6-10(12-8-4-1)11-7-3-5-9-13-11/h1-2,4,6,8,11H,3,5,7,9H2
InChIKeyJFGODZRYWBVLRM-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.54
Rot. Bonds1

About 2-(oxan-2-yl)oxepine

2-(oxan-2-yl)oxepine (PubChem CID 172741930) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-(oxan-2-yl)oxepine.

Molecular Properties

Compound Name2-(oxan-2-yl)oxepine
PubChem CID172741930
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name2-(oxan-2-yl)oxepine
SMILESC1=CC=C(C2CCCCO2)OC=C1
InChIInChI=1S/C11H14O2/c1-2-6-10(12-8-4-1)11-7-3-5-9-13-11/h1-2,4,6,8,11H,3,5,7,9H2
InChIKeyJFGODZRYWBVLRM-UHFFFAOYSA-N
XLogP2.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-2-yl)oxepine?
The IUPAC name of 2-(oxan-2-yl)oxepine (CID 172741930) is 2-(oxan-2-yl)oxepine.
What is the SMILES notation for 2-(oxan-2-yl)oxepine?
The canonical SMILES for 2-(oxan-2-yl)oxepine is C1=CC=C(C2CCCCO2)OC=C1.
What is the InChIKey of 2-(oxan-2-yl)oxepine?
The InChIKey is JFGODZRYWBVLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-2-6-10(12-8-4-1)11-7-3-5-9-13-11/h1-2,4,6,8,11H,3,5,7,9H2.
What are the key properties of 2-(oxan-2-yl)oxepine?
2-(oxan-2-yl)oxepine has a molecular weight of 178.23 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-2-yl)oxepine is sourced from PubChem (CID 172741930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).