3-octoxy-1,2-benzoxazole

C15H21NO2 — CID 57400169

IUPAC3-octoxy-1,2-benzoxazole
SMILESCCCCCCCCOc1noc2ccccc12
InChIInChI=1S/C15H21NO2/c1-2-3-4-5-6-9-12-17-15-13-10-7-8-11-14(13)18-16-15/h7-8,10-11H,2-6,9,12H2,1H3
InChIKeyQFZXDEJEOQSSAC-UHFFFAOYSA-N
MW247.34 g/mol
LogP4.57
Rot. Bonds8

About 3-octoxy-1,2-benzoxazole

3-octoxy-1,2-benzoxazole (PubChem CID 57400169) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-octoxy-1,2-benzoxazole.

Molecular Properties

Compound Name3-octoxy-1,2-benzoxazole
PubChem CID57400169
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name3-octoxy-1,2-benzoxazole
SMILESCCCCCCCCOc1noc2ccccc12
InChIInChI=1S/C15H21NO2/c1-2-3-4-5-6-9-12-17-15-13-10-7-8-11-14(13)18-16-15/h7-8,10-11H,2-6,9,12H2,1H3
InChIKeyQFZXDEJEOQSSAC-UHFFFAOYSA-N
XLogP4.57
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-octoxy-1,2-benzoxazole?
The IUPAC name of 3-octoxy-1,2-benzoxazole (CID 57400169) is 3-octoxy-1,2-benzoxazole.
What is the SMILES notation for 3-octoxy-1,2-benzoxazole?
The canonical SMILES for 3-octoxy-1,2-benzoxazole is CCCCCCCCOc1noc2ccccc12.
What is the InChIKey of 3-octoxy-1,2-benzoxazole?
The InChIKey is QFZXDEJEOQSSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-2-3-4-5-6-9-12-17-15-13-10-7-8-11-14(13)18-16-15/h7-8,10-11H,2-6,9,12H2,1H3.
What are the key properties of 3-octoxy-1,2-benzoxazole?
3-octoxy-1,2-benzoxazole has a molecular weight of 247.34 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octoxy-1,2-benzoxazole is sourced from PubChem (CID 57400169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).