4-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-3,3-disulfobutanoic acid

C8H14O12S2 — CID 88719259

IUPAC4-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-3,3-disulfobutanoic acid
SMILESO=C(O)CC(C(=O)OCCOCCO)(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C8H14O12S2/c9-1-2-19-3-4-20-7(12)8(5-6(10)11,21(13,14)15)22(16,17)18/h9H,1-5H2,(H,10,11)(H,13,14,15)(H,16,17,18)
InChIKeyRCKLXMGFGYUHSJ-UHFFFAOYSA-N
MW366.32 g/mol
LogP-2.51
Rot. Bonds10

About 4-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-3,3-disulfobutanoic acid

4-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-3,3-disulfobutanoic acid (PubChem CID 88719259) has the molecular formula C8H14O12S2 and a molecular weight of 366.32 g/mol. Its IUPAC name is 4-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-3,3-disulfobutanoic acid.

Molecular Properties

Compound Name4-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-3,3-disulfobutanoic acid
PubChem CID88719259
Molecular FormulaC8H14O12S2
Molecular Weight366.32 g/mol
Exact Mass365.99
IUPAC Name4-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-3,3-disulfobutanoic acid
SMILESO=C(O)CC(C(=O)OCCOCCO)(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C8H14O12S2/c9-1-2-19-3-4-20-7(12)8(5-6(10)11,21(13,14)15)22(16,17)18/h9H,1-5H2,(H,10,11)(H,13,14,15)(H,16,17,18)
InChIKeyRCKLXMGFGYUHSJ-UHFFFAOYSA-N
XLogP-2.51
TPSA201.80 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 5-2.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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Related Compounds

2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2,2-dimethylpropanoate
CID 154107632
2-hydroxy-2-[2-[2-(2-hydroxyethoxy)ethoxy]-2-oxoethyl]butanedioic acid
CID 87530367
2-(2-hydroxyethoxy)ethyl 3-hydroxy-2,2-dimethylpropanoate
CID 18552285
2-hydroxy-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]pentanedioic acid
CID 162495800
3,3,4,4-tetrakis(2,5-dioxopyrrolidin-1-yl)-5-[2-(2-hydroxyethoxy)ethoxy]-5-oxopentanoic acid
CID 67251546
2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;methanesulfonic acid
CID 87626226
bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl] oxalate
CID 174537242
magnesium;2,2-disulfobutanedioic acid;hydride
CID 175074365
bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl] (Z)-but-2-enedioate
CID 87256441
(Z)-4-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobut-2-enoic acid
CID 88739197
4-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-2-sulfobutanoic acid
CID 88833180
2-(2-hydroxyethoxy)ethyl 2,2,3-trimethylbutanoate
CID 89246504

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-3,3-disulfobutanoic acid?
The IUPAC name of 4-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-3,3-disulfobutanoic acid (CID 88719259) is 4-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-3,3-disulfobutanoic acid.
What is the SMILES notation for 4-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-3,3-disulfobutanoic acid?
The canonical SMILES for 4-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-3,3-disulfobutanoic acid is O=C(O)CC(C(=O)OCCOCCO)(S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 4-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-3,3-disulfobutanoic acid?
The InChIKey is RCKLXMGFGYUHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O12S2/c9-1-2-19-3-4-20-7(12)8(5-6(10)11,21(13,14)15)22(16,17)18/h9H,1-5H2,(H,10,11)(H,13,14,15)(H,16,17,18).
What are the key properties of 4-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-3,3-disulfobutanoic acid?
4-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-3,3-disulfobutanoic acid has a molecular weight of 366.32 g/mol, XLogP of -2.51, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-3,3-disulfobutanoic acid is sourced from PubChem (CID 88719259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).