6-(2,3-dihydroxypropoxy)-6-oxohexanoic acid

C9H16O6 — CID 3015293

IUPAC6-(2,3-dihydroxypropoxy)-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)OCC(O)CO
InChIInChI=1S/C9H16O6/c10-5-7(11)6-15-9(14)4-2-1-3-8(12)13/h7,10-11H,1-6H2,(H,12,13)
InChIKeyMBAGLYAOSZAUFG-UHFFFAOYSA-N
MW220.22 g/mol
LogP-0.47
Rot. Bonds8

About 6-(2,3-dihydroxypropoxy)-6-oxohexanoic acid

6-(2,3-dihydroxypropoxy)-6-oxohexanoic acid (PubChem CID 3015293) has the molecular formula C9H16O6 and a molecular weight of 220.22 g/mol. Its IUPAC name is 6-(2,3-dihydroxypropoxy)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(2,3-dihydroxypropoxy)-6-oxohexanoic acid
PubChem CID3015293
Molecular FormulaC9H16O6
Molecular Weight220.22 g/mol
Exact Mass220.09
IUPAC Name6-(2,3-dihydroxypropoxy)-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)OCC(O)CO
InChIInChI=1S/C9H16O6/c10-5-7(11)6-15-9(14)4-2-1-3-8(12)13/h7,10-11H,1-6H2,(H,12,13)
InChIKeyMBAGLYAOSZAUFG-UHFFFAOYSA-N
XLogP-0.47
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydroxypropoxy)-6-oxohexanoic acid?
The IUPAC name of 6-(2,3-dihydroxypropoxy)-6-oxohexanoic acid (CID 3015293) is 6-(2,3-dihydroxypropoxy)-6-oxohexanoic acid.
What is the SMILES notation for 6-(2,3-dihydroxypropoxy)-6-oxohexanoic acid?
The canonical SMILES for 6-(2,3-dihydroxypropoxy)-6-oxohexanoic acid is O=C(O)CCCCC(=O)OCC(O)CO.
What is the InChIKey of 6-(2,3-dihydroxypropoxy)-6-oxohexanoic acid?
The InChIKey is MBAGLYAOSZAUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O6/c10-5-7(11)6-15-9(14)4-2-1-3-8(12)13/h7,10-11H,1-6H2,(H,12,13).
What are the key properties of 6-(2,3-dihydroxypropoxy)-6-oxohexanoic acid?
6-(2,3-dihydroxypropoxy)-6-oxohexanoic acid has a molecular weight of 220.22 g/mol, XLogP of -0.47, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydroxypropoxy)-6-oxohexanoic acid is sourced from PubChem (CID 3015293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).