3-formyloxy-3-hydroxypentanedioic acid

C6H8O7 — CID 58104781

IUPAC3-formyloxy-3-hydroxypentanedioic acid
SMILESO=COC(O)(CC(=O)O)CC(=O)O
InChIInChI=1S/C6H8O7/c7-3-13-6(12,1-4(8)9)2-5(10)11/h3,12H,1-2H2,(H,8,9)(H,10,11)
InChIKeyAWAUZWWFQNZEAW-UHFFFAOYSA-N
MW192.12 g/mol
LogP-1.20
Rot. Bonds6

About 3-formyloxy-3-hydroxypentanedioic acid

3-formyloxy-3-hydroxypentanedioic acid (PubChem CID 58104781) has the molecular formula C6H8O7 and a molecular weight of 192.12 g/mol. Its IUPAC name is 3-formyloxy-3-hydroxypentanedioic acid.

Molecular Properties

Compound Name3-formyloxy-3-hydroxypentanedioic acid
PubChem CID58104781
Molecular FormulaC6H8O7
Molecular Weight192.12 g/mol
Exact Mass192.03
IUPAC Name3-formyloxy-3-hydroxypentanedioic acid
SMILESO=COC(O)(CC(=O)O)CC(=O)O
InChIInChI=1S/C6H8O7/c7-3-13-6(12,1-4(8)9)2-5(10)11/h3,12H,1-2H2,(H,8,9)(H,10,11)
InChIKeyAWAUZWWFQNZEAW-UHFFFAOYSA-N
XLogP-1.20
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.12
LogP ≤ 5-1.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-carboxyoxy-3-hydroxypentanedioic acid
CID 87061582
3-formyloxy-2,3-dihydroxypentanedioic acid
CID 134309574
3,4-dibromo-3-formyloxybutanoic acid
CID 89402854
2-(formyloxymethyl)-2-hydroxybutanedioic acid;molecular iodine;triiodide;hydroiodide
CID 160697021
methyl 3-formyloxy-3-methylbutanoate
CID 22368434
carboxy formate;nickel
CID 88728514
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-(carboxyamino)-3-hydroxy-4-oxobutanoic acid
CID 118343581
2-oxaldehydoyloxypropane-1,2,3-tricarboxylic acid
CID 54454570

Frequently Asked Questions

What is the IUPAC name of 3-formyloxy-3-hydroxypentanedioic acid?
The IUPAC name of 3-formyloxy-3-hydroxypentanedioic acid (CID 58104781) is 3-formyloxy-3-hydroxypentanedioic acid.
What is the SMILES notation for 3-formyloxy-3-hydroxypentanedioic acid?
The canonical SMILES for 3-formyloxy-3-hydroxypentanedioic acid is O=COC(O)(CC(=O)O)CC(=O)O.
What is the InChIKey of 3-formyloxy-3-hydroxypentanedioic acid?
The InChIKey is AWAUZWWFQNZEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7/c7-3-13-6(12,1-4(8)9)2-5(10)11/h3,12H,1-2H2,(H,8,9)(H,10,11).
What are the key properties of 3-formyloxy-3-hydroxypentanedioic acid?
3-formyloxy-3-hydroxypentanedioic acid has a molecular weight of 192.12 g/mol, XLogP of -1.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyloxy-3-hydroxypentanedioic acid is sourced from PubChem (CID 58104781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).