4-dodecoxy-1-[2-[6-[2-(4-dodecoxy-4-oxo-2-sulfobutanoyl)oxyethoxy]hexoxy]ethoxy]-1,4-dioxobutane-2-sulfonic acid

C42H78O16S2 — CID 122378233

About 4-dodecoxy-1-[2-[6-[2-(4-dodecoxy-4-oxo-2-sulfobutanoyl)oxyethoxy]hexoxy]ethoxy]-1,4-dioxobutane-2-sulfonic acid

4-dodecoxy-1-[2-[6-[2-(4-dodecoxy-4-oxo-2-sulfobutanoyl)oxyethoxy]hexoxy]ethoxy]-1,4-dioxobutane-2-sulfonic acid (PubChem CID 122378233) has the molecular formula C42H78O16S2 and a molecular weight of 903.20 g/mol. Its IUPAC name is 4-dodecoxy-1-[2-[6-[2-(4-dodecoxy-4-oxo-2-sulfobutanoyl)oxyethoxy]hexoxy]ethoxy]-1,4-dioxobutane-2-sulfonic acid.

Molecular Properties

• Compound Name: 4-dodecoxy-1-[2-[6-[2-(4-dodecoxy-4-oxo-2-sulfobutanoyl)oxyethoxy]hexoxy]ethoxy]-1,4-dioxobutane-2-sulfonic acid
• PubChem CID: 122378233
• Molecular Formula: C42H78O16S2
• Molecular Weight: 903.20 g/mol
• Exact Mass: 902.47
• IUPAC Name: 4-dodecoxy-1-[2-[6-[2-(4-dodecoxy-4-oxo-2-sulfobutanoyl)oxyethoxy]hexoxy]ethoxy]-1,4-dioxobutane-2-sulfonic acid
• SMILES: CCCCCCCCCCCCOC(=O)CC(C(=O)OCCOCCCCCCOCCOC(=O)C(CC(=O)OCCCCCCCCCCCC)S(=O)(=O)O)S(=O)(=O)O
• InChI: InChI=1S/C42H78O16S2/c1-3-5-7-9-11-13-15-17-19-25-29-55-39(43)35-37(59(47,48)49)41(45)57-33-31-53-27-23-21-22-24-28-54-32-34-58-42(46)38(60(50,51)52)36-40(44)56-30-26-20-18-16-14-12-10-8-6-4-2/h37-38H,3-36H2,1-2H3,(H,47,48,49)(H,50,51,52)
• InChIKey: NGXGSRUEOWLWLT-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 232.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 43
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.20
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-dodecoxy-1-[2-[6-[2-(4-dodecoxy-4-oxo-2-sulfobutanoyl)oxyethoxy]hexoxy]ethoxy]-1,4-dioxobutane-2-sulfonic acid?

The IUPAC name of 4-dodecoxy-1-[2-[6-[2-(4-dodecoxy-4-oxo-2-sulfobutanoyl)oxyethoxy]hexoxy]ethoxy]-1,4-dioxobutane-2-sulfonic acid (CID 122378233) is 4-dodecoxy-1-[2-[6-[2-(4-dodecoxy-4-oxo-2-sulfobutanoyl)oxyethoxy]hexoxy]ethoxy]-1,4-dioxobutane-2-sulfonic acid.

What is the SMILES notation for 4-dodecoxy-1-[2-[6-[2-(4-dodecoxy-4-oxo-2-sulfobutanoyl)oxyethoxy]hexoxy]ethoxy]-1,4-dioxobutane-2-sulfonic acid?

The canonical SMILES for 4-dodecoxy-1-[2-[6-[2-(4-dodecoxy-4-oxo-2-sulfobutanoyl)oxyethoxy]hexoxy]ethoxy]-1,4-dioxobutane-2-sulfonic acid is CCCCCCCCCCCCOC(=O)CC(C(=O)OCCOCCCCCCOCCOC(=O)C(CC(=O)OCCCCCCCCCCCC)S(=O)(=O)O)S(=O)(=O)O.

What is the InChIKey of 4-dodecoxy-1-[2-[6-[2-(4-dodecoxy-4-oxo-2-sulfobutanoyl)oxyethoxy]hexoxy]ethoxy]-1,4-dioxobutane-2-sulfonic acid?

The InChIKey is NGXGSRUEOWLWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H78O16S2/c1-3-5-7-9-11-13-15-17-19-25-29-55-39(43)35-37(59(47,48)49)41(45)57-33-31-53-27-23-21-22-24-28-54-32-34-58-42(46)38(60(50,51)52)36-40(44)56-30-26-20-18-16-14-12-10-8-6-4-2/h37-38H,3-36H2,1-2H3,(H,47,48,49)(H,50,51,52).

What are the key properties of 4-dodecoxy-1-[2-[6-[2-(4-dodecoxy-4-oxo-2-sulfobutanoyl)oxyethoxy]hexoxy]ethoxy]-1,4-dioxobutane-2-sulfonic acid?

4-dodecoxy-1-[2-[6-[2-(4-dodecoxy-4-oxo-2-sulfobutanoyl)oxyethoxy]hexoxy]ethoxy]-1,4-dioxobutane-2-sulfonic acid has a molecular weight of 903.20 g/mol, XLogP of 7.89, 43 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-dodecoxy-1-[2-[6-[2-(4-dodecoxy-4-oxo-2-sulfobutanoyl)oxyethoxy]hexoxy]ethoxy]-1,4-dioxobutane-2-sulfonic acid is sourced from PubChem (CID 122378233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).