3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)naphthalen-2-yl]oxypropoxy]naphthalen-2-yl]oxypropoxy]naphthalen-2-yl]oxypropan-1-ol

C42H44O8 — CID 139777486

About 3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)naphthalen-2-yl]oxypropoxy]naphthalen-2-yl]oxypropoxy]naphthalen-2-yl]oxypropan-1-ol

3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)naphthalen-2-yl]oxypropoxy]naphthalen-2-yl]oxypropoxy]naphthalen-2-yl]oxypropan-1-ol (PubChem CID 139777486) has the molecular formula C42H44O8 and a molecular weight of 676.81 g/mol. Its IUPAC name is 3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)naphthalen-2-yl]oxypropoxy]naphthalen-2-yl]oxypropoxy]naphthalen-2-yl]oxypropan-1-ol.

Molecular Properties

• Compound Name: 3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)naphthalen-2-yl]oxypropoxy]naphthalen-2-yl]oxypropoxy]naphthalen-2-yl]oxypropan-1-ol
• PubChem CID: 139777486
• Molecular Formula: C42H44O8
• Molecular Weight: 676.81 g/mol
• Exact Mass: 676.30
• IUPAC Name: 3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)naphthalen-2-yl]oxypropoxy]naphthalen-2-yl]oxypropoxy]naphthalen-2-yl]oxypropan-1-ol
• SMILES: OCCCOc1cc2ccccc2cc1OCCCOc1cc2ccccc2cc1OCCCOc1cc2ccccc2cc1OCCCO
• InChI: InChI=1S/C42H44O8/c43-17-7-19-45-37-25-31-11-1-3-13-33(31)27-39(37)47-21-9-23-49-41-29-35-15-5-6-16-36(35)30-42(41)50-24-10-22-48-40-28-34-14-4-2-12-32(34)26-38(40)46-20-8-18-44/h1-6,11-16,25-30,43-44H,7-10,17-24H2
• InChIKey: BEODTAVVYXEIEB-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 95.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.81
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)naphthalen-2-yl]oxypropoxy]naphthalen-2-yl]oxypropoxy]naphthalen-2-yl]oxypropan-1-ol?

The IUPAC name of 3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)naphthalen-2-yl]oxypropoxy]naphthalen-2-yl]oxypropoxy]naphthalen-2-yl]oxypropan-1-ol (CID 139777486) is 3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)naphthalen-2-yl]oxypropoxy]naphthalen-2-yl]oxypropoxy]naphthalen-2-yl]oxypropan-1-ol.

What is the SMILES notation for 3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)naphthalen-2-yl]oxypropoxy]naphthalen-2-yl]oxypropoxy]naphthalen-2-yl]oxypropan-1-ol?

The canonical SMILES for 3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)naphthalen-2-yl]oxypropoxy]naphthalen-2-yl]oxypropoxy]naphthalen-2-yl]oxypropan-1-ol is OCCCOc1cc2ccccc2cc1OCCCOc1cc2ccccc2cc1OCCCOc1cc2ccccc2cc1OCCCO.

What is the InChIKey of 3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)naphthalen-2-yl]oxypropoxy]naphthalen-2-yl]oxypropoxy]naphthalen-2-yl]oxypropan-1-ol?

The InChIKey is BEODTAVVYXEIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44O8/c43-17-7-19-45-37-25-31-11-1-3-13-33(31)27-39(37)47-21-9-23-49-41-29-35-15-5-6-16-36(35)30-42(41)50-24-10-22-48-40-28-34-14-4-2-12-32(34)26-38(40)46-20-8-18-44/h1-6,11-16,25-30,43-44H,7-10,17-24H2.

What are the key properties of 3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)naphthalen-2-yl]oxypropoxy]naphthalen-2-yl]oxypropoxy]naphthalen-2-yl]oxypropan-1-ol?

3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)naphthalen-2-yl]oxypropoxy]naphthalen-2-yl]oxypropoxy]naphthalen-2-yl]oxypropan-1-ol has a molecular weight of 676.81 g/mol, XLogP of 8.36, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)naphthalen-2-yl]oxypropoxy]naphthalen-2-yl]oxypropoxy]naphthalen-2-yl]oxypropan-1-ol is sourced from PubChem (CID 139777486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).