4-O-[6-[4-ethoxy-2-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-(4-methylphenoxy)hexyl] butanedioate

C43H64O11 — CID 58019605

About 4-O-[6-[4-ethoxy-2-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-(4-methylphenoxy)hexyl] butanedioate

4-O-[6-[4-ethoxy-2-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-(4-methylphenoxy)hexyl] butanedioate (PubChem CID 58019605) has the molecular formula C43H64O11 and a molecular weight of 756.97 g/mol. Its IUPAC name is 4-O-[6-[4-ethoxy-2-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-(4-methylphenoxy)hexyl] butanedioate.

Molecular Properties

• Compound Name: 4-O-[6-[4-ethoxy-2-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-(4-methylphenoxy)hexyl] butanedioate
• PubChem CID: 58019605
• Molecular Formula: C43H64O11
• Molecular Weight: 756.97 g/mol
• Exact Mass: 756.44
• IUPAC Name: 4-O-[6-[4-ethoxy-2-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-(4-methylphenoxy)hexyl] butanedioate
• SMILES: CCOc1ccc(OCCCCCCOC(=O)CCC(=O)OCCCCCCOc2ccc(C)cc2)c(C(=O)OCCCCCCOC2CCCCO2)c1
• InChI: InChI=1S/C43H64O11/c1-3-47-37-23-24-39(38(34-37)43(46)54-33-16-9-8-15-31-52-42-18-10-17-32-53-42)49-28-12-5-7-14-30-51-41(45)26-25-40(44)50-29-13-6-4-11-27-48-36-21-19-35(2)20-22-36/h19-24,34,42H,3-18,25-33H2,1-2H3
• InChIKey: PXUYUHYQFOQIJL-UHFFFAOYSA-N
• XLogP: 9.10
• TPSA: 125.05 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.97
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[6-[4-ethoxy-2-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-(4-methylphenoxy)hexyl] butanedioate?

The IUPAC name of 4-O-[6-[4-ethoxy-2-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-(4-methylphenoxy)hexyl] butanedioate (CID 58019605) is 4-O-[6-[4-ethoxy-2-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-(4-methylphenoxy)hexyl] butanedioate.

What is the SMILES notation for 4-O-[6-[4-ethoxy-2-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-(4-methylphenoxy)hexyl] butanedioate?

The canonical SMILES for 4-O-[6-[4-ethoxy-2-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-(4-methylphenoxy)hexyl] butanedioate is CCOc1ccc(OCCCCCCOC(=O)CCC(=O)OCCCCCCOc2ccc(C)cc2)c(C(=O)OCCCCCCOC2CCCCO2)c1.

What is the InChIKey of 4-O-[6-[4-ethoxy-2-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-(4-methylphenoxy)hexyl] butanedioate?

The InChIKey is PXUYUHYQFOQIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H64O11/c1-3-47-37-23-24-39(38(34-37)43(46)54-33-16-9-8-15-31-52-42-18-10-17-32-53-42)49-28-12-5-7-14-30-51-41(45)26-25-40(44)50-29-13-6-4-11-27-48-36-21-19-35(2)20-22-36/h19-24,34,42H,3-18,25-33H2,1-2H3.

What are the key properties of 4-O-[6-[4-ethoxy-2-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-(4-methylphenoxy)hexyl] butanedioate?

4-O-[6-[4-ethoxy-2-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-(4-methylphenoxy)hexyl] butanedioate has a molecular weight of 756.97 g/mol, XLogP of 9.10, 30 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[6-[4-ethoxy-2-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-(4-methylphenoxy)hexyl] butanedioate is sourced from PubChem (CID 58019605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).