2,5-dihydroxy-2-(2-hydroxypropanoyl)-4-oxohexanoic acid

C9H14O7 — CID 18760901

IUPAC2,5-dihydroxy-2-(2-hydroxypropanoyl)-4-oxohexanoic acid
SMILESCC(O)C(=O)CC(O)(C(=O)O)C(=O)C(C)O
InChIInChI=1S/C9H14O7/c1-4(10)6(12)3-9(16,8(14)15)7(13)5(2)11/h4-5,10-11,16H,3H2,1-2H3,(H,14,15)
InChIKeyHOOUIBMFHVERAN-UHFFFAOYSA-N
MW234.20 g/mol
LogP-1.91
Rot. Bonds6

About 2,5-dihydroxy-2-(2-hydroxypropanoyl)-4-oxohexanoic acid

2,5-dihydroxy-2-(2-hydroxypropanoyl)-4-oxohexanoic acid (PubChem CID 18760901) has the molecular formula C9H14O7 and a molecular weight of 234.20 g/mol. Its IUPAC name is 2,5-dihydroxy-2-(2-hydroxypropanoyl)-4-oxohexanoic acid.

Molecular Properties

Compound Name2,5-dihydroxy-2-(2-hydroxypropanoyl)-4-oxohexanoic acid
PubChem CID18760901
Molecular FormulaC9H14O7
Molecular Weight234.20 g/mol
Exact Mass234.07
IUPAC Name2,5-dihydroxy-2-(2-hydroxypropanoyl)-4-oxohexanoic acid
SMILESCC(O)C(=O)CC(O)(C(=O)O)C(=O)C(C)O
InChIInChI=1S/C9H14O7/c1-4(10)6(12)3-9(16,8(14)15)7(13)5(2)11/h4-5,10-11,16H,3H2,1-2H3,(H,14,15)
InChIKeyHOOUIBMFHVERAN-UHFFFAOYSA-N
XLogP-1.91
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 5-1.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-2-(2-hydroxypropanoyl)-4-oxohexanoic acid?
The IUPAC name of 2,5-dihydroxy-2-(2-hydroxypropanoyl)-4-oxohexanoic acid (CID 18760901) is 2,5-dihydroxy-2-(2-hydroxypropanoyl)-4-oxohexanoic acid.
What is the SMILES notation for 2,5-dihydroxy-2-(2-hydroxypropanoyl)-4-oxohexanoic acid?
The canonical SMILES for 2,5-dihydroxy-2-(2-hydroxypropanoyl)-4-oxohexanoic acid is CC(O)C(=O)CC(O)(C(=O)O)C(=O)C(C)O.
What is the InChIKey of 2,5-dihydroxy-2-(2-hydroxypropanoyl)-4-oxohexanoic acid?
The InChIKey is HOOUIBMFHVERAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O7/c1-4(10)6(12)3-9(16,8(14)15)7(13)5(2)11/h4-5,10-11,16H,3H2,1-2H3,(H,14,15).
What are the key properties of 2,5-dihydroxy-2-(2-hydroxypropanoyl)-4-oxohexanoic acid?
2,5-dihydroxy-2-(2-hydroxypropanoyl)-4-oxohexanoic acid has a molecular weight of 234.20 g/mol, XLogP of -1.91, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-2-(2-hydroxypropanoyl)-4-oxohexanoic acid is sourced from PubChem (CID 18760901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).