disodium;boric acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate;chloride

C6H10BClNa2O10 — CID 159592438

IUPACdisodium;boric acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate;chloride
SMILESO=C([O-])CC(O)(CC(=O)O)C(=O)O.OB(O)O.[Cl-].[Na+].[Na+]
InChIInChI=1S/C6H8O7.BH3O3.ClH.2Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;2-1(3)4;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2-4H;1H;;/q;;;2*+1/p-2
InChIKeyDQHLAKMMWMUGAT-UHFFFAOYSA-L
MW334.38 g/mol
LogP-13.62
Rot. Bonds5

About disodium;boric acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate;chloride

disodium;boric acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate;chloride (PubChem CID 159592438) has the molecular formula C6H10BClNa2O10 and a molecular weight of 334.38 g/mol. Its IUPAC name is disodium;boric acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate;chloride.

Molecular Properties

Compound Namedisodium;boric acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate;chloride
PubChem CID159592438
Molecular FormulaC6H10BClNa2O10
Molecular Weight334.38 g/mol
Exact Mass333.99
IUPAC Namedisodium;boric acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate;chloride
SMILESO=C([O-])CC(O)(CC(=O)O)C(=O)O.OB(O)O.[Cl-].[Na+].[Na+]
InChIInChI=1S/C6H8O7.BH3O3.ClH.2Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;2-1(3)4;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2-4H;1H;;/q;;;2*+1/p-2
InChIKeyDQHLAKMMWMUGAT-UHFFFAOYSA-L
XLogP-13.62
TPSA195.65 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.38
LogP ≤ 5-13.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 23689315
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate
CID 173301811
diazanium;3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158907064
calcium;3-carboxy-3-hydroxypentanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 161442924
sodium;acetic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate
CID 173271021
potassium;carbonic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate
CID 158416399
trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropane-1,2,3-tricarboxylic acid);trihydrate
CID 173324118
diazanium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;methanolate
CID 176896152
calcium;sodium;3-carboxy-3-hydroxypentanedioate;chloride;hydrochloride
CID 172823091
disodium;boric acid;hydrogen borate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 159604301
disodium;carbonic acid;3-carboxy-3-hydroxypentanedioate
CID 173139315
aluminum;3-carboxy-3-hydroxypentanedioate;chloride
CID 88516210

Frequently Asked Questions

What is the IUPAC name of disodium;boric acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate;chloride?
The IUPAC name of disodium;boric acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate;chloride (CID 159592438) is disodium;boric acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate;chloride.
What is the SMILES notation for disodium;boric acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate;chloride?
The canonical SMILES for disodium;boric acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate;chloride is O=C([O-])CC(O)(CC(=O)O)C(=O)O.OB(O)O.[Cl-].[Na+].[Na+].
What is the InChIKey of disodium;boric acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate;chloride?
The InChIKey is DQHLAKMMWMUGAT-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H8O7.BH3O3.ClH.2Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;2-1(3)4;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2-4H;1H;;/q;;;2*+1/p-2.
What are the key properties of disodium;boric acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate;chloride?
disodium;boric acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate;chloride has a molecular weight of 334.38 g/mol, XLogP of -13.62, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;boric acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate;chloride is sourced from PubChem (CID 159592438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).