2-oxopentanedioic acid;propane-1,2,3-triol

C8H14O8 — CID 172704231

IUPAC2-oxopentanedioic acid;propane-1,2,3-triol
SMILESO=C(O)CCC(=O)C(=O)O.OCC(O)CO
InChIInChI=1S/C5H6O5.C3H8O3/c6-3(5(9)10)1-2-4(7)8;4-1-3(6)2-5/h1-2H2,(H,7,8)(H,9,10);3-6H,1-2H2
InChIKeyDJEIUJGWNTUREU-UHFFFAOYSA-N
MW238.19 g/mol
LogP-2.16
Rot. Bonds6

About 2-oxopentanedioic acid;propane-1,2,3-triol

2-oxopentanedioic acid;propane-1,2,3-triol (PubChem CID 172704231) has the molecular formula C8H14O8 and a molecular weight of 238.19 g/mol. Its IUPAC name is 2-oxopentanedioic acid;propane-1,2,3-triol.

Molecular Properties

Compound Name2-oxopentanedioic acid;propane-1,2,3-triol
PubChem CID172704231
Molecular FormulaC8H14O8
Molecular Weight238.19 g/mol
Exact Mass238.07
IUPAC Name2-oxopentanedioic acid;propane-1,2,3-triol
SMILESO=C(O)CCC(=O)C(=O)O.OCC(O)CO
InChIInChI=1S/C5H6O5.C3H8O3/c6-3(5(9)10)1-2-4(7)8;4-1-3(6)2-5/h1-2H2,(H,7,8)(H,9,10);3-6H,1-2H2
InChIKeyDJEIUJGWNTUREU-UHFFFAOYSA-N
XLogP-2.16
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 5-2.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxopentanedioic acid;propane-1,2,3-triol?
The IUPAC name of 2-oxopentanedioic acid;propane-1,2,3-triol (CID 172704231) is 2-oxopentanedioic acid;propane-1,2,3-triol.
What is the SMILES notation for 2-oxopentanedioic acid;propane-1,2,3-triol?
The canonical SMILES for 2-oxopentanedioic acid;propane-1,2,3-triol is O=C(O)CCC(=O)C(=O)O.OCC(O)CO.
What is the InChIKey of 2-oxopentanedioic acid;propane-1,2,3-triol?
The InChIKey is DJEIUJGWNTUREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O5.C3H8O3/c6-3(5(9)10)1-2-4(7)8;4-1-3(6)2-5/h1-2H2,(H,7,8)(H,9,10);3-6H,1-2H2.
What are the key properties of 2-oxopentanedioic acid;propane-1,2,3-triol?
2-oxopentanedioic acid;propane-1,2,3-triol has a molecular weight of 238.19 g/mol, XLogP of -2.16, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopentanedioic acid;propane-1,2,3-triol is sourced from PubChem (CID 172704231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).