2-[2-[4-[1,1-bis[3-methyl-4-[2-(oxiran-2-yl)ethoxy]phenyl]ethyl]-2,6-dimethylphenoxy]ethyl]oxirane;2,2-dimethylpropane;ethane

C49H80O6 — CID 176676204

About 2-[2-[4-[1,1-bis[3-methyl-4-[2-(oxiran-2-yl)ethoxy]phenyl]ethyl]-2,6-dimethylphenoxy]ethyl]oxirane;2,2-dimethylpropane;ethane

2-[2-[4-[1,1-bis[3-methyl-4-[2-(oxiran-2-yl)ethoxy]phenyl]ethyl]-2,6-dimethylphenoxy]ethyl]oxirane;2,2-dimethylpropane;ethane (PubChem CID 176676204) has the molecular formula C49H80O6 and a molecular weight of 765.17 g/mol. Its IUPAC name is 2-[2-[4-[1,1-bis[3-methyl-4-[2-(oxiran-2-yl)ethoxy]phenyl]ethyl]-2,6-dimethylphenoxy]ethyl]oxirane;2,2-dimethylpropane;ethane.

Molecular Properties

• Compound Name: 2-[2-[4-[1,1-bis[3-methyl-4-[2-(oxiran-2-yl)ethoxy]phenyl]ethyl]-2,6-dimethylphenoxy]ethyl]oxirane;2,2-dimethylpropane;ethane
• PubChem CID: 176676204
• Molecular Formula: C49H80O6
• Molecular Weight: 765.17 g/mol
• Exact Mass: 764.60
• IUPAC Name: 2-[2-[4-[1,1-bis[3-methyl-4-[2-(oxiran-2-yl)ethoxy]phenyl]ethyl]-2,6-dimethylphenoxy]ethyl]oxirane;2,2-dimethylpropane;ethane
• SMILES: CC.CC.CC.CC.CC(C)(C)C.Cc1cc(C(C)(c2ccc(OCCC3CO3)c(C)c2)c2cc(C)c(OCCC3CO3)c(C)c2)ccc1OCCC1CO1
• InChI: InChI=1S/C36H44O6.C5H12.4C2H6/c1-23-16-27(6-8-33(23)37-13-10-30-20-40-30)36(5,28-7-9-34(24(2)17-28)38-14-11-31-21-41-31)29-18-25(3)35(26(4)19-29)39-15-12-32-22-42-32;1-5(2,3)4;4*1-2/h6-9,16-19,30-32H,10-15,20-22H2,1-5H3;1-4H3;4*1-2H3
• InChIKey: OKZPSBJKCYVCCH-UHFFFAOYSA-N
• XLogP: 12.93
• TPSA: 65.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.17
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[1,1-bis[3-methyl-4-[2-(oxiran-2-yl)ethoxy]phenyl]ethyl]-2,6-dimethylphenoxy]ethyl]oxirane;2,2-dimethylpropane;ethane?

The IUPAC name of 2-[2-[4-[1,1-bis[3-methyl-4-[2-(oxiran-2-yl)ethoxy]phenyl]ethyl]-2,6-dimethylphenoxy]ethyl]oxirane;2,2-dimethylpropane;ethane (CID 176676204) is 2-[2-[4-[1,1-bis[3-methyl-4-[2-(oxiran-2-yl)ethoxy]phenyl]ethyl]-2,6-dimethylphenoxy]ethyl]oxirane;2,2-dimethylpropane;ethane.

What is the SMILES notation for 2-[2-[4-[1,1-bis[3-methyl-4-[2-(oxiran-2-yl)ethoxy]phenyl]ethyl]-2,6-dimethylphenoxy]ethyl]oxirane;2,2-dimethylpropane;ethane?

The canonical SMILES for 2-[2-[4-[1,1-bis[3-methyl-4-[2-(oxiran-2-yl)ethoxy]phenyl]ethyl]-2,6-dimethylphenoxy]ethyl]oxirane;2,2-dimethylpropane;ethane is CC.CC.CC.CC.CC(C)(C)C.Cc1cc(C(C)(c2ccc(OCCC3CO3)c(C)c2)c2cc(C)c(OCCC3CO3)c(C)c2)ccc1OCCC1CO1.

What is the InChIKey of 2-[2-[4-[1,1-bis[3-methyl-4-[2-(oxiran-2-yl)ethoxy]phenyl]ethyl]-2,6-dimethylphenoxy]ethyl]oxirane;2,2-dimethylpropane;ethane?

The InChIKey is OKZPSBJKCYVCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44O6.C5H12.4C2H6/c1-23-16-27(6-8-33(23)37-13-10-30-20-40-30)36(5,28-7-9-34(24(2)17-28)38-14-11-31-21-41-31)29-18-25(3)35(26(4)19-29)39-15-12-32-22-42-32;1-5(2,3)4;4*1-2/h6-9,16-19,30-32H,10-15,20-22H2,1-5H3;1-4H3;4*1-2H3.

What are the key properties of 2-[2-[4-[1,1-bis[3-methyl-4-[2-(oxiran-2-yl)ethoxy]phenyl]ethyl]-2,6-dimethylphenoxy]ethyl]oxirane;2,2-dimethylpropane;ethane?

2-[2-[4-[1,1-bis[3-methyl-4-[2-(oxiran-2-yl)ethoxy]phenyl]ethyl]-2,6-dimethylphenoxy]ethyl]oxirane;2,2-dimethylpropane;ethane has a molecular weight of 765.17 g/mol, XLogP of 12.93, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[1,1-bis[3-methyl-4-[2-(oxiran-2-yl)ethoxy]phenyl]ethyl]-2,6-dimethylphenoxy]ethyl]oxirane;2,2-dimethylpropane;ethane is sourced from PubChem (CID 176676204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).