2-(cyclohexen-1-yl)oxepine

C12H14O — CID 173119329

IUPAC2-(cyclohexen-1-yl)oxepine
SMILESC1=CC=C(C2=CCCCC2)OC=C1
InChIInChI=1S/C12H14O/c1-3-7-11(8-4-1)12-9-5-2-6-10-13-12/h2,5-7,9-10H,1,3-4,8H2
InChIKeyJXIAGIZIWNMFST-UHFFFAOYSA-N
MW174.24 g/mol
LogP3.47
Rot. Bonds1

About 2-(cyclohexen-1-yl)oxepine

2-(cyclohexen-1-yl)oxepine (PubChem CID 173119329) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)oxepine.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)oxepine
PubChem CID173119329
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name2-(cyclohexen-1-yl)oxepine
SMILESC1=CC=C(C2=CCCCC2)OC=C1
InChIInChI=1S/C12H14O/c1-3-7-11(8-4-1)12-9-5-2-6-10-13-12/h2,5-7,9-10H,1,3-4,8H2
InChIKeyJXIAGIZIWNMFST-UHFFFAOYSA-N
XLogP3.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)oxepine?
The IUPAC name of 2-(cyclohexen-1-yl)oxepine (CID 173119329) is 2-(cyclohexen-1-yl)oxepine.
What is the SMILES notation for 2-(cyclohexen-1-yl)oxepine?
The canonical SMILES for 2-(cyclohexen-1-yl)oxepine is C1=CC=C(C2=CCCCC2)OC=C1.
What is the InChIKey of 2-(cyclohexen-1-yl)oxepine?
The InChIKey is JXIAGIZIWNMFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-3-7-11(8-4-1)12-9-5-2-6-10-13-12/h2,5-7,9-10H,1,3-4,8H2.
What are the key properties of 2-(cyclohexen-1-yl)oxepine?
2-(cyclohexen-1-yl)oxepine has a molecular weight of 174.24 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)oxepine is sourced from PubChem (CID 173119329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).