6-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxycarbonyl]-2-ethyl-2,4,6,8-tetramethyl-8-(2-methyl-2-phenoxycarbonylbutyl)-4-phenoxycarbonylnonanedioic acid

C43H62O13 — CID 118052116

About 6-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxycarbonyl]-2-ethyl-2,4,6,8-tetramethyl-8-(2-methyl-2-phenoxycarbonylbutyl)-4-phenoxycarbonylnonanedioic acid

6-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxycarbonyl]-2-ethyl-2,4,6,8-tetramethyl-8-(2-methyl-2-phenoxycarbonylbutyl)-4-phenoxycarbonylnonanedioic acid (PubChem CID 118052116) has the molecular formula C43H62O13 and a molecular weight of 786.96 g/mol. Its IUPAC name is 6-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxycarbonyl]-2-ethyl-2,4,6,8-tetramethyl-8-(2-methyl-2-phenoxycarbonylbutyl)-4-phenoxycarbonylnonanedioic acid.

Molecular Properties

• Compound Name: 6-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxycarbonyl]-2-ethyl-2,4,6,8-tetramethyl-8-(2-methyl-2-phenoxycarbonylbutyl)-4-phenoxycarbonylnonanedioic acid
• PubChem CID: 118052116
• Molecular Formula: C43H62O13
• Molecular Weight: 786.96 g/mol
• Exact Mass: 786.42
• IUPAC Name: 6-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxycarbonyl]-2-ethyl-2,4,6,8-tetramethyl-8-(2-methyl-2-phenoxycarbonylbutyl)-4-phenoxycarbonylnonanedioic acid
• SMILES: CCOCCOCCOCCOC(=O)C(C)(CC(C)(CC(C)(CC)C(=O)Oc1ccccc1)C(=O)O)CC(C)(CC(C)(CC)C(=O)O)C(=O)Oc1ccccc1
• InChI: InChI=1S/C43H62O13/c1-9-39(4,34(44)45)28-43(8,38(50)56-33-20-16-13-17-21-33)31-42(7,36(48)54-27-26-53-25-24-52-23-22-51-11-3)30-41(6,35(46)47)29-40(5,10-2)37(49)55-32-18-14-12-15-19-32/h12-21H,9-11,22-31H2,1-8H3,(H,44,45)(H,46,47)
• InChIKey: MJIVDPADCBUXGR-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 181.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.96
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxycarbonyl]-2-ethyl-2,4,6,8-tetramethyl-8-(2-methyl-2-phenoxycarbonylbutyl)-4-phenoxycarbonylnonanedioic acid?

The IUPAC name of 6-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxycarbonyl]-2-ethyl-2,4,6,8-tetramethyl-8-(2-methyl-2-phenoxycarbonylbutyl)-4-phenoxycarbonylnonanedioic acid (CID 118052116) is 6-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxycarbonyl]-2-ethyl-2,4,6,8-tetramethyl-8-(2-methyl-2-phenoxycarbonylbutyl)-4-phenoxycarbonylnonanedioic acid.

What is the SMILES notation for 6-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxycarbonyl]-2-ethyl-2,4,6,8-tetramethyl-8-(2-methyl-2-phenoxycarbonylbutyl)-4-phenoxycarbonylnonanedioic acid?

The canonical SMILES for 6-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxycarbonyl]-2-ethyl-2,4,6,8-tetramethyl-8-(2-methyl-2-phenoxycarbonylbutyl)-4-phenoxycarbonylnonanedioic acid is CCOCCOCCOCCOC(=O)C(C)(CC(C)(CC(C)(CC)C(=O)Oc1ccccc1)C(=O)O)CC(C)(CC(C)(CC)C(=O)O)C(=O)Oc1ccccc1.

What is the InChIKey of 6-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxycarbonyl]-2-ethyl-2,4,6,8-tetramethyl-8-(2-methyl-2-phenoxycarbonylbutyl)-4-phenoxycarbonylnonanedioic acid?

The InChIKey is MJIVDPADCBUXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H62O13/c1-9-39(4,34(44)45)28-43(8,38(50)56-33-20-16-13-17-21-33)31-42(7,36(48)54-27-26-53-25-24-52-23-22-51-11-3)30-41(6,35(46)47)29-40(5,10-2)37(49)55-32-18-14-12-15-19-32/h12-21H,9-11,22-31H2,1-8H3,(H,44,45)(H,46,47).

What are the key properties of 6-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxycarbonyl]-2-ethyl-2,4,6,8-tetramethyl-8-(2-methyl-2-phenoxycarbonylbutyl)-4-phenoxycarbonylnonanedioic acid?

6-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxycarbonyl]-2-ethyl-2,4,6,8-tetramethyl-8-(2-methyl-2-phenoxycarbonylbutyl)-4-phenoxycarbonylnonanedioic acid has a molecular weight of 786.96 g/mol, XLogP of 7.39, 27 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxycarbonyl]-2-ethyl-2,4,6,8-tetramethyl-8-(2-methyl-2-phenoxycarbonylbutyl)-4-phenoxycarbonylnonanedioic acid is sourced from PubChem (CID 118052116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).