4-hydroxy-2-(2-hydroxyethoxy)butanoate;dihydrate

C6H15O7- — CID 159686152

IUPAC4-hydroxy-2-(2-hydroxyethoxy)butanoate;dihydrate
SMILESO.O.O=C([O-])C(CCO)OCCO
InChIInChI=1S/C6H12O5.2H2O/c7-2-1-5(6(9)10)11-4-3-8;;/h5,7-8H,1-4H2,(H,9,10);2*1H2/p-1
InChIKeyAOYLHJSRXKNJQJ-UHFFFAOYSA-M
MW199.18 g/mol
LogP-4.15
Rot. Bonds6

About 4-hydroxy-2-(2-hydroxyethoxy)butanoate;dihydrate

4-hydroxy-2-(2-hydroxyethoxy)butanoate;dihydrate (PubChem CID 159686152) has the molecular formula C6H15O7- and a molecular weight of 199.18 g/mol. Its IUPAC name is 4-hydroxy-2-(2-hydroxyethoxy)butanoate;dihydrate.

Molecular Properties

Compound Name4-hydroxy-2-(2-hydroxyethoxy)butanoate;dihydrate
PubChem CID159686152
Molecular FormulaC6H15O7-
Molecular Weight199.18 g/mol
Exact Mass199.08
IUPAC Name4-hydroxy-2-(2-hydroxyethoxy)butanoate;dihydrate
SMILESO.O.O=C([O-])C(CCO)OCCO
InChIInChI=1S/C6H12O5.2H2O/c7-2-1-5(6(9)10)11-4-3-8;;/h5,7-8H,1-4H2,(H,9,10);2*1H2/p-1
InChIKeyAOYLHJSRXKNJQJ-UHFFFAOYSA-M
XLogP-4.15
TPSA152.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.18
LogP ≤ 5-4.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-hydroxyethoxy)propanoate
CID 19884519
2-(2-hydroxyethoxy)-3-methoxypropanoic acid
CID 168724097
2-(2-hydroxyethoxy)-4-methylsulfanylbutanoic acid
CID 83224720
12-hydroxy-2-(2-hydroxyethoxy)octadecanoic acid
CID 175760770
2-[2-(2-methoxyethoxy)ethoxy]hexanoate
CID 18318667
tetrakis(2-butoxy-16-methylheptadecanoate);zirconium(4+)
CID 160561053
2,3-bis(2-hydroxyethoxy)butanedioic acid
CID 174652716
cerium(3+);tris(2-ethoxyhexanoate)
CID 22559432
3-hydroxy-2-propoxypropanoic acid
CID 87915368
sodium 4-hydroxy-2-methylbutanoate
CID 23695196
azanium 4-hydroxy-2-sulfanylbutanoate
CID 139931413
octadecyl 2-(2-hydroxyethoxy)icosanoate
CID 175005154

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(2-hydroxyethoxy)butanoate;dihydrate?
The IUPAC name of 4-hydroxy-2-(2-hydroxyethoxy)butanoate;dihydrate (CID 159686152) is 4-hydroxy-2-(2-hydroxyethoxy)butanoate;dihydrate.
What is the SMILES notation for 4-hydroxy-2-(2-hydroxyethoxy)butanoate;dihydrate?
The canonical SMILES for 4-hydroxy-2-(2-hydroxyethoxy)butanoate;dihydrate is O.O.O=C([O-])C(CCO)OCCO.
What is the InChIKey of 4-hydroxy-2-(2-hydroxyethoxy)butanoate;dihydrate?
The InChIKey is AOYLHJSRXKNJQJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O5.2H2O/c7-2-1-5(6(9)10)11-4-3-8;;/h5,7-8H,1-4H2,(H,9,10);2*1H2/p-1.
What are the key properties of 4-hydroxy-2-(2-hydroxyethoxy)butanoate;dihydrate?
4-hydroxy-2-(2-hydroxyethoxy)butanoate;dihydrate has a molecular weight of 199.18 g/mol, XLogP of -4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(2-hydroxyethoxy)butanoate;dihydrate is sourced from PubChem (CID 159686152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).