2-[12-(3-phenylpropoxy)dodecoxy]oxane

C26H44O3 — CID 164619614

IUPAC2-[12-(3-phenylpropoxy)dodecoxy]oxane
SMILESc1ccc(CCCOCCCCCCCCCCCCOC2CCCCO2)cc1
InChIInChI=1S/C26H44O3/c1(2-4-6-8-14-23-28-26-20-12-15-24-29-26)3-5-7-13-21-27-22-16-19-25-17-10-9-11-18-25/h9-11,17-18,26H,1-8,12-16,19-24H2
InChIKeyOXFMQQQVMNMAIO-UHFFFAOYSA-N
MW404.64 g/mol
LogP7.08
Rot. Bonds18

About 2-[12-(3-phenylpropoxy)dodecoxy]oxane

2-[12-(3-phenylpropoxy)dodecoxy]oxane (PubChem CID 164619614) has the molecular formula C26H44O3 and a molecular weight of 404.64 g/mol. Its IUPAC name is 2-[12-(3-phenylpropoxy)dodecoxy]oxane.

Molecular Properties

Compound Name2-[12-(3-phenylpropoxy)dodecoxy]oxane
PubChem CID164619614
Molecular FormulaC26H44O3
Molecular Weight404.64 g/mol
Exact Mass404.33
IUPAC Name2-[12-(3-phenylpropoxy)dodecoxy]oxane
SMILESc1ccc(CCCOCCCCCCCCCCCCOC2CCCCO2)cc1
InChIInChI=1S/C26H44O3/c1(2-4-6-8-14-23-28-26-20-12-15-24-29-26)3-5-7-13-21-27-22-16-19-25-17-10-9-11-18-25/h9-11,17-18,26H,1-8,12-16,19-24H2
InChIKeyOXFMQQQVMNMAIO-UHFFFAOYSA-N
XLogP7.08
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[12-(3-phenylpropoxy)dodecoxy]oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[12-(3-phenylpropoxy)dodecoxy]oxane?
The IUPAC name of 2-[12-(3-phenylpropoxy)dodecoxy]oxane (CID 164619614) is 2-[12-(3-phenylpropoxy)dodecoxy]oxane.
What is the SMILES notation for 2-[12-(3-phenylpropoxy)dodecoxy]oxane?
The canonical SMILES for 2-[12-(3-phenylpropoxy)dodecoxy]oxane is c1ccc(CCCOCCCCCCCCCCCCOC2CCCCO2)cc1.
What is the InChIKey of 2-[12-(3-phenylpropoxy)dodecoxy]oxane?
The InChIKey is OXFMQQQVMNMAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O3/c1(2-4-6-8-14-23-28-26-20-12-15-24-29-26)3-5-7-13-21-27-22-16-19-25-17-10-9-11-18-25/h9-11,17-18,26H,1-8,12-16,19-24H2.
What are the key properties of 2-[12-(3-phenylpropoxy)dodecoxy]oxane?
2-[12-(3-phenylpropoxy)dodecoxy]oxane has a molecular weight of 404.64 g/mol, XLogP of 7.08, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-(3-phenylpropoxy)dodecoxy]oxane is sourced from PubChem (CID 164619614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).