2-benzyloxepane

C13H18O — CID 14272917

IUPAC2-benzyloxepane
SMILESc1ccc(CC2CCCCCO2)cc1
InChIInChI=1S/C13H18O/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-14-13/h1,3-4,7-8,13H,2,5-6,9-11H2
InChIKeyBGZMSEBJEVWASP-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.19
Rot. Bonds2

About 2-benzyloxepane

2-benzyloxepane (PubChem CID 14272917) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 2-benzyloxepane.

Molecular Properties

Compound Name2-benzyloxepane
PubChem CID14272917
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name2-benzyloxepane
SMILESc1ccc(CC2CCCCCO2)cc1
InChIInChI=1S/C13H18O/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-14-13/h1,3-4,7-8,13H,2,5-6,9-11H2
InChIKeyBGZMSEBJEVWASP-UHFFFAOYSA-N
XLogP3.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

acetamide;acetylene;(2S)-2-benzyloxolane;ethane
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Frequently Asked Questions

What is the IUPAC name of 2-benzyloxepane?
The IUPAC name of 2-benzyloxepane (CID 14272917) is 2-benzyloxepane.
What is the SMILES notation for 2-benzyloxepane?
The canonical SMILES for 2-benzyloxepane is c1ccc(CC2CCCCCO2)cc1.
What is the InChIKey of 2-benzyloxepane?
The InChIKey is BGZMSEBJEVWASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-14-13/h1,3-4,7-8,13H,2,5-6,9-11H2.
What are the key properties of 2-benzyloxepane?
2-benzyloxepane has a molecular weight of 190.29 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyloxepane is sourced from PubChem (CID 14272917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).