2-hydroxybutanedioic acid;hydrate;hydrochloride

C4H9ClO6 — CID 172717640

IUPAC2-hydroxybutanedioic acid;hydrate;hydrochloride
SMILESCl.O.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C4H6O5.ClH.H2O/c5-2(4(8)9)1-3(6)7;;/h2,5H,1H2,(H,6,7)(H,8,9);1H;1H2
InChIKeyGBSINLKQDRJLFW-UHFFFAOYSA-N
MW188.56 g/mol
LogP-1.50
Rot. Bonds3

About 2-hydroxybutanedioic acid;hydrate;hydrochloride

2-hydroxybutanedioic acid;hydrate;hydrochloride (PubChem CID 172717640) has the molecular formula C4H9ClO6 and a molecular weight of 188.56 g/mol. Its IUPAC name is 2-hydroxybutanedioic acid;hydrate;hydrochloride.

Molecular Properties

Compound Name2-hydroxybutanedioic acid;hydrate;hydrochloride
PubChem CID172717640
Molecular FormulaC4H9ClO6
Molecular Weight188.56 g/mol
Exact Mass188.01
IUPAC Name2-hydroxybutanedioic acid;hydrate;hydrochloride
SMILESCl.O.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C4H6O5.ClH.H2O/c5-2(4(8)9)1-3(6)7;;/h2,5H,1H2,(H,6,7)(H,8,9);1H;1H2
InChIKeyGBSINLKQDRJLFW-UHFFFAOYSA-N
XLogP-1.50
TPSA126.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.56
LogP ≤ 5-1.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

cobalt;2-hydroxybutanedioic acid
CID 87544145
carbonic acid;2-hydroxybutanedioic acid
CID 160732172
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CID 174146167
azane;bismuthane;2-hydroxybutanedioic acid
CID 173447177
boric acid;bis(2-hydroxybutanedioic acid)
CID 175869930
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 2-hydroxybutanedioic acid;hydrate;hydrochloride?
The IUPAC name of 2-hydroxybutanedioic acid;hydrate;hydrochloride (CID 172717640) is 2-hydroxybutanedioic acid;hydrate;hydrochloride.
What is the SMILES notation for 2-hydroxybutanedioic acid;hydrate;hydrochloride?
The canonical SMILES for 2-hydroxybutanedioic acid;hydrate;hydrochloride is Cl.O.O=C(O)CC(O)C(=O)O.
What is the InChIKey of 2-hydroxybutanedioic acid;hydrate;hydrochloride?
The InChIKey is GBSINLKQDRJLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O5.ClH.H2O/c5-2(4(8)9)1-3(6)7;;/h2,5H,1H2,(H,6,7)(H,8,9);1H;1H2.
What are the key properties of 2-hydroxybutanedioic acid;hydrate;hydrochloride?
2-hydroxybutanedioic acid;hydrate;hydrochloride has a molecular weight of 188.56 g/mol, XLogP of -1.50, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutanedioic acid;hydrate;hydrochloride is sourced from PubChem (CID 172717640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).