2-[[2-(2,6-dimethylheptan-4-yloxy)-2-oxoethyl]amino]ethanesulfonic acid

C13H27NO5S — CID 58371391

IUPAC2-[[2-(2,6-dimethylheptan-4-yloxy)-2-oxoethyl]amino]ethanesulfonic acid
SMILESCC(C)CC(CC(C)C)OC(=O)CNCCS(=O)(=O)O
InChIInChI=1S/C13H27NO5S/c1-10(2)7-12(8-11(3)4)19-13(15)9-14-5-6-20(16,17)18/h10-12,14H,5-9H2,1-4H3,(H,16,17,18)
InChIKeySOSIWSMEOJSJDT-UHFFFAOYSA-N
MW309.43 g/mol
LogP1.47
Rot. Bonds10

About 2-[[2-(2,6-dimethylheptan-4-yloxy)-2-oxoethyl]amino]ethanesulfonic acid

2-[[2-(2,6-dimethylheptan-4-yloxy)-2-oxoethyl]amino]ethanesulfonic acid (PubChem CID 58371391) has the molecular formula C13H27NO5S and a molecular weight of 309.43 g/mol. Its IUPAC name is 2-[[2-(2,6-dimethylheptan-4-yloxy)-2-oxoethyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[2-(2,6-dimethylheptan-4-yloxy)-2-oxoethyl]amino]ethanesulfonic acid
PubChem CID58371391
Molecular FormulaC13H27NO5S
Molecular Weight309.43 g/mol
Exact Mass309.16
IUPAC Name2-[[2-(2,6-dimethylheptan-4-yloxy)-2-oxoethyl]amino]ethanesulfonic acid
SMILESCC(C)CC(CC(C)C)OC(=O)CNCCS(=O)(=O)O
InChIInChI=1S/C13H27NO5S/c1-10(2)7-12(8-11(3)4)19-13(15)9-14-5-6-20(16,17)18/h10-12,14H,5-9H2,1-4H3,(H,16,17,18)
InChIKeySOSIWSMEOJSJDT-UHFFFAOYSA-N
XLogP1.47
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 51.47
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,6-dimethylheptan-4-yloxy)-2-oxoethyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[2-(2,6-dimethylheptan-4-yloxy)-2-oxoethyl]amino]ethanesulfonic acid (CID 58371391) is 2-[[2-(2,6-dimethylheptan-4-yloxy)-2-oxoethyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[2-(2,6-dimethylheptan-4-yloxy)-2-oxoethyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[2-(2,6-dimethylheptan-4-yloxy)-2-oxoethyl]amino]ethanesulfonic acid is CC(C)CC(CC(C)C)OC(=O)CNCCS(=O)(=O)O.
What is the InChIKey of 2-[[2-(2,6-dimethylheptan-4-yloxy)-2-oxoethyl]amino]ethanesulfonic acid?
The InChIKey is SOSIWSMEOJSJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO5S/c1-10(2)7-12(8-11(3)4)19-13(15)9-14-5-6-20(16,17)18/h10-12,14H,5-9H2,1-4H3,(H,16,17,18).
What are the key properties of 2-[[2-(2,6-dimethylheptan-4-yloxy)-2-oxoethyl]amino]ethanesulfonic acid?
2-[[2-(2,6-dimethylheptan-4-yloxy)-2-oxoethyl]amino]ethanesulfonic acid has a molecular weight of 309.43 g/mol, XLogP of 1.47, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,6-dimethylheptan-4-yloxy)-2-oxoethyl]amino]ethanesulfonic acid is sourced from PubChem (CID 58371391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).