2,3-dihydroxypropyl 2,3-dioxopropanoate

C6H8O6 — CID 91585540

IUPAC2,3-dihydroxypropyl 2,3-dioxopropanoate
SMILESO=CC(=O)C(=O)OCC(O)CO
InChIInChI=1S/C6H8O6/c7-1-4(9)3-12-6(11)5(10)2-8/h2,4,7,9H,1,3H2
InChIKeyOPRDKIUFHBCFTK-UHFFFAOYSA-N
MW176.12 g/mol
LogP-2.35
Rot. Bonds5

About 2,3-dihydroxypropyl 2,3-dioxopropanoate

2,3-dihydroxypropyl 2,3-dioxopropanoate (PubChem CID 91585540) has the molecular formula C6H8O6 and a molecular weight of 176.12 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2,3-dioxopropanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2,3-dioxopropanoate
PubChem CID91585540
Molecular FormulaC6H8O6
Molecular Weight176.12 g/mol
Exact Mass176.03
IUPAC Name2,3-dihydroxypropyl 2,3-dioxopropanoate
SMILESO=CC(=O)C(=O)OCC(O)CO
InChIInChI=1S/C6H8O6/c7-1-4(9)3-12-6(11)5(10)2-8/h2,4,7,9H,1,3H2
InChIKeyOPRDKIUFHBCFTK-UHFFFAOYSA-N
XLogP-2.35
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.12
LogP ≤ 5-2.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2,3-dioxopropanoate?
The IUPAC name of 2,3-dihydroxypropyl 2,3-dioxopropanoate (CID 91585540) is 2,3-dihydroxypropyl 2,3-dioxopropanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 2,3-dioxopropanoate?
The canonical SMILES for 2,3-dihydroxypropyl 2,3-dioxopropanoate is O=CC(=O)C(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 2,3-dioxopropanoate?
The InChIKey is OPRDKIUFHBCFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O6/c7-1-4(9)3-12-6(11)5(10)2-8/h2,4,7,9H,1,3H2.
What are the key properties of 2,3-dihydroxypropyl 2,3-dioxopropanoate?
2,3-dihydroxypropyl 2,3-dioxopropanoate has a molecular weight of 176.12 g/mol, XLogP of -2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2,3-dioxopropanoate is sourced from PubChem (CID 91585540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).