4-[2-[7-(3-hydroxypropyl)-2,4,7,9-tetramethyldec-5-yn-4-yl]oxyethoxy]butane-1-sulfonic acid

C23H44O6S — CID 58719233

IUPAC4-[2-[7-(3-hydroxypropyl)-2,4,7,9-tetramethyldec-5-yn-4-yl]oxyethoxy]butane-1-sulfonic acid
SMILESCC(C)CC(C)(C#CC(C)(CC(C)C)OCCOCCCCS(=O)(=O)O)CCCO
InChIInChI=1S/C23H44O6S/c1-20(2)18-22(5,10-9-13-24)11-12-23(6,19-21(3)4)29-16-15-28-14-7-8-17-30(25,26)27/h20-21,24H,7-10,13-19H2,1-6H3,(H,25,26,27)
InChIKeyJFACZGKJJZQKFE-UHFFFAOYSA-N
MW448.67 g/mol
LogP4.32
Rot. Bonds16

About 4-[2-[7-(3-hydroxypropyl)-2,4,7,9-tetramethyldec-5-yn-4-yl]oxyethoxy]butane-1-sulfonic acid

4-[2-[7-(3-hydroxypropyl)-2,4,7,9-tetramethyldec-5-yn-4-yl]oxyethoxy]butane-1-sulfonic acid (PubChem CID 58719233) has the molecular formula C23H44O6S and a molecular weight of 448.67 g/mol. Its IUPAC name is 4-[2-[7-(3-hydroxypropyl)-2,4,7,9-tetramethyldec-5-yn-4-yl]oxyethoxy]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[2-[7-(3-hydroxypropyl)-2,4,7,9-tetramethyldec-5-yn-4-yl]oxyethoxy]butane-1-sulfonic acid
PubChem CID58719233
Molecular FormulaC23H44O6S
Molecular Weight448.67 g/mol
Exact Mass448.29
IUPAC Name4-[2-[7-(3-hydroxypropyl)-2,4,7,9-tetramethyldec-5-yn-4-yl]oxyethoxy]butane-1-sulfonic acid
SMILESCC(C)CC(C)(C#CC(C)(CC(C)C)OCCOCCCCS(=O)(=O)O)CCCO
InChIInChI=1S/C23H44O6S/c1-20(2)18-22(5,10-9-13-24)11-12-23(6,19-21(3)4)29-16-15-28-14-7-8-17-30(25,26)27/h20-21,24H,7-10,13-19H2,1-6H3,(H,25,26,27)
InChIKeyJFACZGKJJZQKFE-UHFFFAOYSA-N
XLogP4.32
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.67
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[7-(3-hydroxypropyl)-2,4,7,9-tetramethyldec-5-yn-4-yl]oxyethoxy]butane-1-sulfonic acid?
The IUPAC name of 4-[2-[7-(3-hydroxypropyl)-2,4,7,9-tetramethyldec-5-yn-4-yl]oxyethoxy]butane-1-sulfonic acid (CID 58719233) is 4-[2-[7-(3-hydroxypropyl)-2,4,7,9-tetramethyldec-5-yn-4-yl]oxyethoxy]butane-1-sulfonic acid.
What is the SMILES notation for 4-[2-[7-(3-hydroxypropyl)-2,4,7,9-tetramethyldec-5-yn-4-yl]oxyethoxy]butane-1-sulfonic acid?
The canonical SMILES for 4-[2-[7-(3-hydroxypropyl)-2,4,7,9-tetramethyldec-5-yn-4-yl]oxyethoxy]butane-1-sulfonic acid is CC(C)CC(C)(C#CC(C)(CC(C)C)OCCOCCCCS(=O)(=O)O)CCCO.
What is the InChIKey of 4-[2-[7-(3-hydroxypropyl)-2,4,7,9-tetramethyldec-5-yn-4-yl]oxyethoxy]butane-1-sulfonic acid?
The InChIKey is JFACZGKJJZQKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O6S/c1-20(2)18-22(5,10-9-13-24)11-12-23(6,19-21(3)4)29-16-15-28-14-7-8-17-30(25,26)27/h20-21,24H,7-10,13-19H2,1-6H3,(H,25,26,27).
What are the key properties of 4-[2-[7-(3-hydroxypropyl)-2,4,7,9-tetramethyldec-5-yn-4-yl]oxyethoxy]butane-1-sulfonic acid?
4-[2-[7-(3-hydroxypropyl)-2,4,7,9-tetramethyldec-5-yn-4-yl]oxyethoxy]butane-1-sulfonic acid has a molecular weight of 448.67 g/mol, XLogP of 4.32, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[7-(3-hydroxypropyl)-2,4,7,9-tetramethyldec-5-yn-4-yl]oxyethoxy]butane-1-sulfonic acid is sourced from PubChem (CID 58719233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).