boric acid;bis(2-hydroxybutanedioic acid)

C8H15BO13 — CID 175869930

IUPACboric acid;bis(2-hydroxybutanedioic acid)
SMILESO=C(O)CC(O)C(=O)O.O=C(O)CC(O)C(=O)O.OB(O)O
InChIInChI=1S/2C4H6O5.BH3O3/c2*5-2(4(8)9)1-3(6)7;2-1(3)4/h2*2,5H,1H2,(H,6,7)(H,8,9);2-4H
InChIKeyIFKZTOBZNJGLIV-UHFFFAOYSA-N
MW330.01 g/mol
LogP-4.24
Rot. Bonds6

About boric acid;bis(2-hydroxybutanedioic acid)

boric acid;bis(2-hydroxybutanedioic acid) (PubChem CID 175869930) has the molecular formula C8H15BO13 and a molecular weight of 330.01 g/mol. Its IUPAC name is boric acid;bis(2-hydroxybutanedioic acid).

Molecular Properties

Compound Nameboric acid;bis(2-hydroxybutanedioic acid)
PubChem CID175869930
Molecular FormulaC8H15BO13
Molecular Weight330.01 g/mol
Exact Mass330.06
IUPAC Nameboric acid;bis(2-hydroxybutanedioic acid)
SMILESO=C(O)CC(O)C(=O)O.O=C(O)CC(O)C(=O)O.OB(O)O
InChIInChI=1S/2C4H6O5.BH3O3/c2*5-2(4(8)9)1-3(6)7;2-1(3)4/h2*2,5H,1H2,(H,6,7)(H,8,9);2-4H
InChIKeyIFKZTOBZNJGLIV-UHFFFAOYSA-N
XLogP-4.24
TPSA250.35 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.01
LogP ≤ 5-4.24
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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CID 87544145
carbonic acid;2-hydroxybutanedioic acid
CID 160732172
2-hydroxybutanedioic acid;iron
CID 174146167
2-hydroxybutanedioic acid;hydrate;hydrochloride
CID 172717640
azane;bismuthane;2-hydroxybutanedioic acid
CID 173447177
acetic acid;copper;2-hydroxybutanedioic acid
CID 175107089
2-aminoacetic acid;2-hydroxybutanedioic acid
CID 87750134
sodium;ethane-1,2-diol;2-hydroxybutanedioic acid;hydroxide
CID 173385796
(Z)-but-2-enedioic acid;2-hydroxybutanedioic acid
CID 87256588
ethanethioic S-acid;2-hydroxybutanedioic acid
CID 174988031
2-hydroxybutanedioic acid;methylsulfinylmethane
CID 175504594
2-aminobutanedioic acid;2-hydroxybutanedioic acid
CID 87166699

Frequently Asked Questions

What is the IUPAC name of boric acid;bis(2-hydroxybutanedioic acid)?
The IUPAC name of boric acid;bis(2-hydroxybutanedioic acid) (CID 175869930) is boric acid;bis(2-hydroxybutanedioic acid).
What is the SMILES notation for boric acid;bis(2-hydroxybutanedioic acid)?
The canonical SMILES for boric acid;bis(2-hydroxybutanedioic acid) is O=C(O)CC(O)C(=O)O.O=C(O)CC(O)C(=O)O.OB(O)O.
What is the InChIKey of boric acid;bis(2-hydroxybutanedioic acid)?
The InChIKey is IFKZTOBZNJGLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H6O5.BH3O3/c2*5-2(4(8)9)1-3(6)7;2-1(3)4/h2*2,5H,1H2,(H,6,7)(H,8,9);2-4H.
What are the key properties of boric acid;bis(2-hydroxybutanedioic acid)?
boric acid;bis(2-hydroxybutanedioic acid) has a molecular weight of 330.01 g/mol, XLogP of -4.24, 6 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;bis(2-hydroxybutanedioic acid) is sourced from PubChem (CID 175869930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).