tripotassium;2-[3,4-dicarboxy-3-(3,4-dicarboxy-3-hydroxybutanoyl)oxybutanoyl]oxypropane-1,2,3-tricarboxylic acid;hydride;hydrate

C18H25K3O20 — CID 173231749

IUPACtripotassium;2-[3,4-dicarboxy-3-(3,4-dicarboxy-3-hydroxybutanoyl)oxybutanoyl]oxypropane-1,2,3-tricarboxylic acid;hydride;hydrate
SMILESO.O=C(O)CC(O)(CC(=O)OC(CC(=O)O)(CC(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O)C(=O)O)C(=O)O.[H-].[H-].[H-].[K+].[K+].[K+]
InChIInChI=1S/C18H20O19.3K.H2O.3H/c19-7(20)1-16(35,13(29)30)5-11(27)36-18(15(33)34,4-10(25)26)6-12(28)37-17(14(31)32,2-8(21)22)3-9(23)24;;;;;;;/h35H,1-6H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,29,30)(H,31,32)(H,33,34);;;;1H2;;;/q;3*+1;;3*-1
InChIKeyUBTMFHYEQWTIDI-UHFFFAOYSA-N
MW678.67 g/mol
LogP-12.26
Rot. Bonds17

About tripotassium;2-[3,4-dicarboxy-3-(3,4-dicarboxy-3-hydroxybutanoyl)oxybutanoyl]oxypropane-1,2,3-tricarboxylic acid;hydride;hydrate

tripotassium;2-[3,4-dicarboxy-3-(3,4-dicarboxy-3-hydroxybutanoyl)oxybutanoyl]oxypropane-1,2,3-tricarboxylic acid;hydride;hydrate (PubChem CID 173231749) has the molecular formula C18H25K3O20 and a molecular weight of 678.67 g/mol. Its IUPAC name is tripotassium;2-[3,4-dicarboxy-3-(3,4-dicarboxy-3-hydroxybutanoyl)oxybutanoyl]oxypropane-1,2,3-tricarboxylic acid;hydride;hydrate.

Molecular Properties

Compound Nametripotassium;2-[3,4-dicarboxy-3-(3,4-dicarboxy-3-hydroxybutanoyl)oxybutanoyl]oxypropane-1,2,3-tricarboxylic acid;hydride;hydrate
PubChem CID173231749
Molecular FormulaC18H25K3O20
Molecular Weight678.67 g/mol
Exact Mass677.99
IUPAC Nametripotassium;2-[3,4-dicarboxy-3-(3,4-dicarboxy-3-hydroxybutanoyl)oxybutanoyl]oxypropane-1,2,3-tricarboxylic acid;hydride;hydrate
SMILESO.O=C(O)CC(O)(CC(=O)OC(CC(=O)O)(CC(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O)C(=O)O)C(=O)O.[H-].[H-].[H-].[K+].[K+].[K+]
InChIInChI=1S/C18H20O19.3K.H2O.3H/c19-7(20)1-16(35,13(29)30)5-11(27)36-18(15(33)34,4-10(25)26)6-12(28)37-17(14(31)32,2-8(21)22)3-9(23)24;;;;;;;/h35H,1-6H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,29,30)(H,31,32)(H,33,34);;;;1H2;;;/q;3*+1;;3*-1
InChIKeyUBTMFHYEQWTIDI-UHFFFAOYSA-N
XLogP-12.26
TPSA365.43 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.67
LogP ≤ 5-12.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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Related Compounds

trisodium;2-(3,4-dicarboxy-3-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid;hydride;trihydrate
CID 173324117
trisodium;2-[2-(1,2-dicarboxy-4-oxo-4-sulfooxybutan-2-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride
CID 173356989
sodium 2-(carboxymethyl)-2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-4-hydroxy-4-oxobutanoate
CID 23701743
dipotassium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 174842577
potassium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;dihydrate
CID 173006482
hexapotassium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);tetrahydrate
CID 173194055
2-[3-carboxy-5-[4-[3-carboxy-3-hydroxy-5-oxo-5-(1,2,3-tricarboxypropan-2-yloxy)pentanoyl]oxy-2,3-dihydroxy-4-oxobutanoyl]oxy-3-hydroxy-5-oxopentanoyl]oxypropane-1,2,3-tricarboxylic acid
CID 174491030
lithium;potassium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 173039774
potassium;hydride;2-(2-hydroperoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 173087123
potassium;2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;gold;hydride
CID 174888423
2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate
CID 87357727
lithium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate
CID 173006490

Frequently Asked Questions

What is the IUPAC name of tripotassium;2-[3,4-dicarboxy-3-(3,4-dicarboxy-3-hydroxybutanoyl)oxybutanoyl]oxypropane-1,2,3-tricarboxylic acid;hydride;hydrate?
The IUPAC name of tripotassium;2-[3,4-dicarboxy-3-(3,4-dicarboxy-3-hydroxybutanoyl)oxybutanoyl]oxypropane-1,2,3-tricarboxylic acid;hydride;hydrate (CID 173231749) is tripotassium;2-[3,4-dicarboxy-3-(3,4-dicarboxy-3-hydroxybutanoyl)oxybutanoyl]oxypropane-1,2,3-tricarboxylic acid;hydride;hydrate.
What is the SMILES notation for tripotassium;2-[3,4-dicarboxy-3-(3,4-dicarboxy-3-hydroxybutanoyl)oxybutanoyl]oxypropane-1,2,3-tricarboxylic acid;hydride;hydrate?
The canonical SMILES for tripotassium;2-[3,4-dicarboxy-3-(3,4-dicarboxy-3-hydroxybutanoyl)oxybutanoyl]oxypropane-1,2,3-tricarboxylic acid;hydride;hydrate is O.O=C(O)CC(O)(CC(=O)OC(CC(=O)O)(CC(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O)C(=O)O)C(=O)O.[H-].[H-].[H-].[K+].[K+].[K+].
What is the InChIKey of tripotassium;2-[3,4-dicarboxy-3-(3,4-dicarboxy-3-hydroxybutanoyl)oxybutanoyl]oxypropane-1,2,3-tricarboxylic acid;hydride;hydrate?
The InChIKey is UBTMFHYEQWTIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O19.3K.H2O.3H/c19-7(20)1-16(35,13(29)30)5-11(27)36-18(15(33)34,4-10(25)26)6-12(28)37-17(14(31)32,2-8(21)22)3-9(23)24;;;;;;;/h35H,1-6H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,29,30)(H,31,32)(H,33,34);;;;1H2;;;/q;3*+1;;3*-1.
What are the key properties of tripotassium;2-[3,4-dicarboxy-3-(3,4-dicarboxy-3-hydroxybutanoyl)oxybutanoyl]oxypropane-1,2,3-tricarboxylic acid;hydride;hydrate?
tripotassium;2-[3,4-dicarboxy-3-(3,4-dicarboxy-3-hydroxybutanoyl)oxybutanoyl]oxypropane-1,2,3-tricarboxylic acid;hydride;hydrate has a molecular weight of 678.67 g/mol, XLogP of -12.26, 17 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tripotassium;2-[3,4-dicarboxy-3-(3,4-dicarboxy-3-hydroxybutanoyl)oxybutanoyl]oxypropane-1,2,3-tricarboxylic acid;hydride;hydrate is sourced from PubChem (CID 173231749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).