2-[carboxy(hydroxy)methyl]-2-hydroxybutanedioate

C6H6O8-2 — CID 4093067

IUPAC2-[carboxy(hydroxy)methyl]-2-hydroxybutanedioate
SMILESO=C([O-])CC(O)(C(=O)[O-])C(O)C(=O)O
InChIInChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-2
InChIKeyZMJBYMUCKBYSCP-UHFFFAOYSA-L
MW206.11 g/mol
LogP-4.95
Rot. Bonds5

About 2-[carboxy(hydroxy)methyl]-2-hydroxybutanedioate

2-[carboxy(hydroxy)methyl]-2-hydroxybutanedioate (PubChem CID 4093067) has the molecular formula C6H6O8-2 and a molecular weight of 206.11 g/mol. Its IUPAC name is 2-[carboxy(hydroxy)methyl]-2-hydroxybutanedioate.

Molecular Properties

Compound Name2-[carboxy(hydroxy)methyl]-2-hydroxybutanedioate
PubChem CID4093067
Molecular FormulaC6H6O8-2
Molecular Weight206.11 g/mol
Exact Mass206.01
IUPAC Name2-[carboxy(hydroxy)methyl]-2-hydroxybutanedioate
SMILESO=C([O-])CC(O)(C(=O)[O-])C(O)C(=O)O
InChIInChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-2
InChIKeyZMJBYMUCKBYSCP-UHFFFAOYSA-L
XLogP-4.95
TPSA158.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.11
LogP ≤ 5-4.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-carboxy-3,4,5-trihydroxy-5-oxopentanoate;bis(yttrium)
CID 58097663
tripotassium;(1S,2S)-1,2-dihydroxypropane-1,2,3-tricarboxylate
CID 71587862
dicopper;2-aminoacetate;1,2-dihydroxypropane-1,2,3-tricarboxylate
CID 173124553
calcium 3-carboxy-2,3-dihydroxypentanedioate
CID 170914892
trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropanoic acid)
CID 173392935
2-hydroxy-4-methylpentane-1,2,3-tricarboxylate
CID 22362002
magnesium;3-carboxy-3-hydroxypentanedioate;2-hydroxypropanoic acid
CID 87589072
dicalcium;hydrogen carbonate;2-hydroxypropane-1,2,3-tricarboxylate
CID 174838282
3-(carboxylatomethyl)-3-hydroxypentanedioate
CID 3381253
dipotassium;1,2-dihydroxypropane-1,2,3-tricarboxylic acid;hydride;hydrate
CID 173084487
trisodium;2-hydroxypropane-1,2,3-tricarboxylate;propan-2-ol;hydrate
CID 174833879
1,2-dihydroxypropane-1,2,3-tricarboxylic acid;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 87426117

Frequently Asked Questions

What is the IUPAC name of 2-[carboxy(hydroxy)methyl]-2-hydroxybutanedioate?
The IUPAC name of 2-[carboxy(hydroxy)methyl]-2-hydroxybutanedioate (CID 4093067) is 2-[carboxy(hydroxy)methyl]-2-hydroxybutanedioate.
What is the SMILES notation for 2-[carboxy(hydroxy)methyl]-2-hydroxybutanedioate?
The canonical SMILES for 2-[carboxy(hydroxy)methyl]-2-hydroxybutanedioate is O=C([O-])CC(O)(C(=O)[O-])C(O)C(=O)O.
What is the InChIKey of 2-[carboxy(hydroxy)methyl]-2-hydroxybutanedioate?
The InChIKey is ZMJBYMUCKBYSCP-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-2.
What are the key properties of 2-[carboxy(hydroxy)methyl]-2-hydroxybutanedioate?
2-[carboxy(hydroxy)methyl]-2-hydroxybutanedioate has a molecular weight of 206.11 g/mol, XLogP of -4.95, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxy(hydroxy)methyl]-2-hydroxybutanedioate is sourced from PubChem (CID 4093067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).