5-phenyloxepan-2-one

C12H14O2 — CID 11789992

IUPAC5-phenyloxepan-2-one
SMILESO=C1CCC(c2ccccc2)CCO1
InChIInChI=1S/C12H14O2/c13-12-7-6-11(8-9-14-12)10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKeyBCVOCJHUBCSGHB-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.50
Rot. Bonds1

About 5-phenyloxepan-2-one

5-phenyloxepan-2-one (PubChem CID 11789992) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 5-phenyloxepan-2-one.

Molecular Properties

Compound Name5-phenyloxepan-2-one
PubChem CID11789992
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name5-phenyloxepan-2-one
SMILESO=C1CCC(c2ccccc2)CCO1
InChIInChI=1S/C12H14O2/c13-12-7-6-11(8-9-14-12)10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKeyBCVOCJHUBCSGHB-UHFFFAOYSA-N
XLogP2.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-phenyloxepan-2-one?
The IUPAC name of 5-phenyloxepan-2-one (CID 11789992) is 5-phenyloxepan-2-one.
What is the SMILES notation for 5-phenyloxepan-2-one?
The canonical SMILES for 5-phenyloxepan-2-one is O=C1CCC(c2ccccc2)CCO1.
What is the InChIKey of 5-phenyloxepan-2-one?
The InChIKey is BCVOCJHUBCSGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c13-12-7-6-11(8-9-14-12)10-4-2-1-3-5-10/h1-5,11H,6-9H2.
What are the key properties of 5-phenyloxepan-2-one?
5-phenyloxepan-2-one has a molecular weight of 190.24 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyloxepan-2-one is sourced from PubChem (CID 11789992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).