3-carboxyoxy-3-hydroxypentanedioic acid

C6H8O8 — CID 87061582

IUPAC3-carboxyoxy-3-hydroxypentanedioic acid
SMILESO=C(O)CC(O)(CC(=O)O)OC(=O)O
InChIInChI=1S/C6H8O8/c7-3(8)1-6(13,2-4(9)10)14-5(11)12/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeySNGZVRVRXGYKOC-UHFFFAOYSA-N
MW208.12 g/mol
LogP-0.68
Rot. Bonds5

About 3-carboxyoxy-3-hydroxypentanedioic acid

3-carboxyoxy-3-hydroxypentanedioic acid (PubChem CID 87061582) has the molecular formula C6H8O8 and a molecular weight of 208.12 g/mol. Its IUPAC name is 3-carboxyoxy-3-hydroxypentanedioic acid.

Molecular Properties

Compound Name3-carboxyoxy-3-hydroxypentanedioic acid
PubChem CID87061582
Molecular FormulaC6H8O8
Molecular Weight208.12 g/mol
Exact Mass208.02
IUPAC Name3-carboxyoxy-3-hydroxypentanedioic acid
SMILESO=C(O)CC(O)(CC(=O)O)OC(=O)O
InChIInChI=1S/C6H8O8/c7-3(8)1-6(13,2-4(9)10)14-5(11)12/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeySNGZVRVRXGYKOC-UHFFFAOYSA-N
XLogP-0.68
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.12
LogP ≤ 5-0.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-formyloxy-3-hydroxypentanedioic acid
CID 58104781
2-carboxyoxypropane-1,2,3-tricarboxylic acid;dihydroxy(dioxo)molybdenum;hydrogen peroxide
CID 87735288
2-(2-hydroperoxy-2-oxoethyl)-2-hydroxybutanedioic acid;lanthanum
CID 87975586
2-hydroxypropane-1,2,3-tricarboxylic acid;nickel;trihydrate
CID 155387795
sodium 2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175861304
magnesium;2-(2-carboxyoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride
CID 173155147
2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate
CID 87357727
3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 15631255
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);iron
CID 163216326
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
CID 172729585
silver 2-hydroxypropane-1,2,3-tricarboxylic acid
CID 11587493
hydrogen peroxide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 158473512

Frequently Asked Questions

What is the IUPAC name of 3-carboxyoxy-3-hydroxypentanedioic acid?
The IUPAC name of 3-carboxyoxy-3-hydroxypentanedioic acid (CID 87061582) is 3-carboxyoxy-3-hydroxypentanedioic acid.
What is the SMILES notation for 3-carboxyoxy-3-hydroxypentanedioic acid?
The canonical SMILES for 3-carboxyoxy-3-hydroxypentanedioic acid is O=C(O)CC(O)(CC(=O)O)OC(=O)O.
What is the InChIKey of 3-carboxyoxy-3-hydroxypentanedioic acid?
The InChIKey is SNGZVRVRXGYKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O8/c7-3(8)1-6(13,2-4(9)10)14-5(11)12/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 3-carboxyoxy-3-hydroxypentanedioic acid?
3-carboxyoxy-3-hydroxypentanedioic acid has a molecular weight of 208.12 g/mol, XLogP of -0.68, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxyoxy-3-hydroxypentanedioic acid is sourced from PubChem (CID 87061582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).