2-[8-(3-phenylpropoxy)octoxy]oxane

C22H36O3 — CID 66875177

IUPAC2-[8-(3-phenylpropoxy)octoxy]oxane
SMILESc1ccc(CCCOCCCCCCCCOC2CCCCO2)cc1
InChIInChI=1S/C22H36O3/c1(2-4-10-19-24-22-16-8-11-20-25-22)3-9-17-23-18-12-15-21-13-6-5-7-14-21/h5-7,13-14,22H,1-4,8-12,15-20H2
InChIKeyVWJUONVTEKQYIO-UHFFFAOYSA-N
MW348.53 g/mol
LogP5.52
Rot. Bonds14

About 2-[8-(3-phenylpropoxy)octoxy]oxane

2-[8-(3-phenylpropoxy)octoxy]oxane (PubChem CID 66875177) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is 2-[8-(3-phenylpropoxy)octoxy]oxane.

Molecular Properties

Compound Name2-[8-(3-phenylpropoxy)octoxy]oxane
PubChem CID66875177
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name2-[8-(3-phenylpropoxy)octoxy]oxane
SMILESc1ccc(CCCOCCCCCCCCOC2CCCCO2)cc1
InChIInChI=1S/C22H36O3/c1(2-4-10-19-24-22-16-8-11-20-25-22)3-9-17-23-18-12-15-21-13-6-5-7-14-21/h5-7,13-14,22H,1-4,8-12,15-20H2
InChIKeyVWJUONVTEKQYIO-UHFFFAOYSA-N
XLogP5.52
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.52
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 2-[8-(3-phenylpropoxy)octoxy]oxane?
The IUPAC name of 2-[8-(3-phenylpropoxy)octoxy]oxane (CID 66875177) is 2-[8-(3-phenylpropoxy)octoxy]oxane.
What is the SMILES notation for 2-[8-(3-phenylpropoxy)octoxy]oxane?
The canonical SMILES for 2-[8-(3-phenylpropoxy)octoxy]oxane is c1ccc(CCCOCCCCCCCCOC2CCCCO2)cc1.
What is the InChIKey of 2-[8-(3-phenylpropoxy)octoxy]oxane?
The InChIKey is VWJUONVTEKQYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1(2-4-10-19-24-22-16-8-11-20-25-22)3-9-17-23-18-12-15-21-13-6-5-7-14-21/h5-7,13-14,22H,1-4,8-12,15-20H2.
What are the key properties of 2-[8-(3-phenylpropoxy)octoxy]oxane?
2-[8-(3-phenylpropoxy)octoxy]oxane has a molecular weight of 348.53 g/mol, XLogP of 5.52, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3-phenylpropoxy)octoxy]oxane is sourced from PubChem (CID 66875177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).