ethane;2-[[4-[1-[4-(ethoxymethoxy)-3-methylphenyl]-1-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane

C35H48O6 — CID 176676139

About ethane;2-[[4-[1-[4-(ethoxymethoxy)-3-methylphenyl]-1-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane

ethane;2-[[4-[1-[4-(ethoxymethoxy)-3-methylphenyl]-1-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane (PubChem CID 176676139) has the molecular formula C35H48O6 and a molecular weight of 564.76 g/mol. Its IUPAC name is ethane;2-[[4-[1-[4-(ethoxymethoxy)-3-methylphenyl]-1-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane.

Molecular Properties

• Compound Name: ethane;2-[[4-[1-[4-(ethoxymethoxy)-3-methylphenyl]-1-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane
• PubChem CID: 176676139
• Molecular Formula: C35H48O6
• Molecular Weight: 564.76 g/mol
• Exact Mass: 564.35
• IUPAC Name: ethane;2-[[4-[1-[4-(ethoxymethoxy)-3-methylphenyl]-1-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane
• SMILES: CC.CC.CCOCOc1ccc(C(C)(c2ccc(OCC3CO3)cc2)c2ccc(OCC3CO3)c(C)c2)cc1C
• InChI: InChI=1S/C31H36O6.2C2H6/c1-5-32-20-37-30-13-9-25(15-22(30)3)31(4,23-6-10-26(11-7-23)33-16-27-17-34-27)24-8-12-29(21(2)14-24)36-19-28-18-35-28;2*1-2/h6-15,27-28H,5,16-20H2,1-4H3;2*1-2H3
• InChIKey: BQAPUUXVDJWZQC-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 61.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.76
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 ethane;2-[[4-[1-[4-(ethoxymethoxy)-3-methylphenyl]-1-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane?

The IUPAC name of ethane;2-[[4-[1-[4-(ethoxymethoxy)-3-methylphenyl]-1-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane (CID 176676139) is ethane;2-[[4-[1-[4-(ethoxymethoxy)-3-methylphenyl]-1-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane.

What is the SMILES notation for ethane;2-[[4-[1-[4-(ethoxymethoxy)-3-methylphenyl]-1-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane?

The canonical SMILES for ethane;2-[[4-[1-[4-(ethoxymethoxy)-3-methylphenyl]-1-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane is CC.CC.CCOCOc1ccc(C(C)(c2ccc(OCC3CO3)cc2)c2ccc(OCC3CO3)c(C)c2)cc1C.

What is the InChIKey of ethane;2-[[4-[1-[4-(ethoxymethoxy)-3-methylphenyl]-1-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane?

The InChIKey is BQAPUUXVDJWZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O6.2C2H6/c1-5-32-20-37-30-13-9-25(15-22(30)3)31(4,23-6-10-26(11-7-23)33-16-27-17-34-27)24-8-12-29(21(2)14-24)36-19-28-18-35-28;2*1-2/h6-15,27-28H,5,16-20H2,1-4H3;2*1-2H3.

What are the key properties of ethane;2-[[4-[1-[4-(ethoxymethoxy)-3-methylphenyl]-1-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane?

ethane;2-[[4-[1-[4-(ethoxymethoxy)-3-methylphenyl]-1-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane has a molecular weight of 564.76 g/mol, XLogP of 7.64, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-[[4-[1-[4-(ethoxymethoxy)-3-methylphenyl]-1-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane is sourced from PubChem (CID 176676139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).