2-[[1-butoxy-3-[4-[2-[4-[3-but-2-ynoxy-2-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl]oxymethyl]oxirane

C35H48O8 — CID 153495884

About 2-[[1-butoxy-3-[4-[2-[4-[3-but-2-ynoxy-2-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl]oxymethyl]oxirane

2-[[1-butoxy-3-[4-[2-[4-[3-but-2-ynoxy-2-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl]oxymethyl]oxirane (PubChem CID 153495884) has the molecular formula C35H48O8 and a molecular weight of 596.76 g/mol. Its IUPAC name is 2-[[1-butoxy-3-[4-[2-[4-[3-but-2-ynoxy-2-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl]oxymethyl]oxirane.

Molecular Properties

• Compound Name: 2-[[1-butoxy-3-[4-[2-[4-[3-but-2-ynoxy-2-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl]oxymethyl]oxirane
• PubChem CID: 153495884
• Molecular Formula: C35H48O8
• Molecular Weight: 596.76 g/mol
• Exact Mass: 596.33
• IUPAC Name: 2-[[1-butoxy-3-[4-[2-[4-[3-but-2-ynoxy-2-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl]oxymethyl]oxirane
• SMILES: CC#CCOCC(COc1ccc(C(C)(C)c2ccc(OCC(COCCCC)OCC3CO3)cc2)cc1)OCC1CO1
• InChI: InChI=1S/C35H48O8/c1-5-7-17-36-19-31(40-23-33-25-42-33)21-38-29-13-9-27(10-14-29)35(3,4)28-11-15-30(16-12-28)39-22-32(20-37-18-8-6-2)41-24-34-26-43-34/h9-16,31-34H,5,7,17-26H2,1-4H3
• InChIKey: NZEQCNMVSHNAOF-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 80.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.76
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-butoxy-3-[4-[2-[4-[3-but-2-ynoxy-2-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl]oxymethyl]oxirane?

The IUPAC name of 2-[[1-butoxy-3-[4-[2-[4-[3-but-2-ynoxy-2-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl]oxymethyl]oxirane (CID 153495884) is 2-[[1-butoxy-3-[4-[2-[4-[3-but-2-ynoxy-2-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl]oxymethyl]oxirane.

What is the SMILES notation for 2-[[1-butoxy-3-[4-[2-[4-[3-but-2-ynoxy-2-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl]oxymethyl]oxirane?

The canonical SMILES for 2-[[1-butoxy-3-[4-[2-[4-[3-but-2-ynoxy-2-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl]oxymethyl]oxirane is CC#CCOCC(COc1ccc(C(C)(C)c2ccc(OCC(COCCCC)OCC3CO3)cc2)cc1)OCC1CO1.

What is the InChIKey of 2-[[1-butoxy-3-[4-[2-[4-[3-but-2-ynoxy-2-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl]oxymethyl]oxirane?

The InChIKey is NZEQCNMVSHNAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48O8/c1-5-7-17-36-19-31(40-23-33-25-42-33)21-38-29-13-9-27(10-14-29)35(3,4)28-11-15-30(16-12-28)39-22-32(20-37-18-8-6-2)41-24-34-26-43-34/h9-16,31-34H,5,7,17-26H2,1-4H3.

What are the key properties of 2-[[1-butoxy-3-[4-[2-[4-[3-but-2-ynoxy-2-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl]oxymethyl]oxirane?

2-[[1-butoxy-3-[4-[2-[4-[3-but-2-ynoxy-2-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl]oxymethyl]oxirane has a molecular weight of 596.76 g/mol, XLogP of 5.19, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-butoxy-3-[4-[2-[4-[3-but-2-ynoxy-2-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl]oxymethyl]oxirane is sourced from PubChem (CID 153495884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).