5,6-dihydroxy-2-methyl-3-(2-oxoethoxy)hexanoic acid

C9H16O6 — CID 87951504

IUPAC5,6-dihydroxy-2-methyl-3-(2-oxoethoxy)hexanoic acid
SMILESCC(C(=O)O)C(CC(O)CO)OCC=O
InChIInChI=1S/C9H16O6/c1-6(9(13)14)8(15-3-2-10)4-7(12)5-11/h2,6-8,11-12H,3-5H2,1H3,(H,13,14)
InChIKeyOSLBKDYEJBEWLG-UHFFFAOYSA-N
MW220.22 g/mol
LogP-0.97
Rot. Bonds8

About 5,6-dihydroxy-2-methyl-3-(2-oxoethoxy)hexanoic acid

5,6-dihydroxy-2-methyl-3-(2-oxoethoxy)hexanoic acid (PubChem CID 87951504) has the molecular formula C9H16O6 and a molecular weight of 220.22 g/mol. Its IUPAC name is 5,6-dihydroxy-2-methyl-3-(2-oxoethoxy)hexanoic acid.

Molecular Properties

Compound Name5,6-dihydroxy-2-methyl-3-(2-oxoethoxy)hexanoic acid
PubChem CID87951504
Molecular FormulaC9H16O6
Molecular Weight220.22 g/mol
Exact Mass220.09
IUPAC Name5,6-dihydroxy-2-methyl-3-(2-oxoethoxy)hexanoic acid
SMILESCC(C(=O)O)C(CC(O)CO)OCC=O
InChIInChI=1S/C9H16O6/c1-6(9(13)14)8(15-3-2-10)4-7(12)5-11/h2,6-8,11-12H,3-5H2,1H3,(H,13,14)
InChIKeyOSLBKDYEJBEWLG-UHFFFAOYSA-N
XLogP-0.97
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 ≤ 5-0.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(2R,3S,5S)-3-arsanyloxy-2,5,6-trihydroxyhexanal
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(4S)-2-amino-4,5-dihydroxypentanoic acid
CID 58205958
butane-1,2-diol;2-hydroxypropanoic acid
CID 161003332
1,1-diethoxyethane;2-phenylacetaldehyde;propane-1,2,3-triol
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methyl (Z,4R,5R,7R)-7,8-dihydroxy-4-methyl-5-phenylmethoxyoct-2-enoate
CID 10913862
4,5-dihydroxy-2-(2-oxopropyl)pentanoic acid
CID 174575032
phosphoric acid;2,4,5-trihydroxypentanoic acid
CID 175386641
2-oxoethyl 2,3-dihydroxypropanoate
CID 20759177
2-(2,3-dihydroxypropoxy)-2-hydroxyacetic acid
CID 87578762

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-2-methyl-3-(2-oxoethoxy)hexanoic acid?
The IUPAC name of 5,6-dihydroxy-2-methyl-3-(2-oxoethoxy)hexanoic acid (CID 87951504) is 5,6-dihydroxy-2-methyl-3-(2-oxoethoxy)hexanoic acid.
What is the SMILES notation for 5,6-dihydroxy-2-methyl-3-(2-oxoethoxy)hexanoic acid?
The canonical SMILES for 5,6-dihydroxy-2-methyl-3-(2-oxoethoxy)hexanoic acid is CC(C(=O)O)C(CC(O)CO)OCC=O.
What is the InChIKey of 5,6-dihydroxy-2-methyl-3-(2-oxoethoxy)hexanoic acid?
The InChIKey is OSLBKDYEJBEWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O6/c1-6(9(13)14)8(15-3-2-10)4-7(12)5-11/h2,6-8,11-12H,3-5H2,1H3,(H,13,14).
What are the key properties of 5,6-dihydroxy-2-methyl-3-(2-oxoethoxy)hexanoic acid?
5,6-dihydroxy-2-methyl-3-(2-oxoethoxy)hexanoic acid has a molecular weight of 220.22 g/mol, XLogP of -0.97, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-2-methyl-3-(2-oxoethoxy)hexanoic acid is sourced from PubChem (CID 87951504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).