2,6,6-trihydroxyhexanoic acid

C6H12O5 — CID 141129041

IUPAC2,6,6-trihydroxyhexanoic acid
SMILESO=C(O)C(O)CCCC(O)O
InChIInChI=1S/C6H12O5/c7-4(6(10)11)2-1-3-5(8)9/h4-5,7-9H,1-3H2,(H,10,11)
InChIKeyAQPSNKKWBGFQAL-UHFFFAOYSA-N
MW164.16 g/mol
LogP-1.09
Rot. Bonds5

About 2,6,6-trihydroxyhexanoic acid

2,6,6-trihydroxyhexanoic acid (PubChem CID 141129041) has the molecular formula C6H12O5 and a molecular weight of 164.16 g/mol. Its IUPAC name is 2,6,6-trihydroxyhexanoic acid.

Molecular Properties

Compound Name2,6,6-trihydroxyhexanoic acid
PubChem CID141129041
Molecular FormulaC6H12O5
Molecular Weight164.16 g/mol
Exact Mass164.07
IUPAC Name2,6,6-trihydroxyhexanoic acid
SMILESO=C(O)C(O)CCCC(O)O
InChIInChI=1S/C6H12O5/c7-4(6(10)11)2-1-3-5(8)9/h4-5,7-9H,1-3H2,(H,10,11)
InChIKeyAQPSNKKWBGFQAL-UHFFFAOYSA-N
XLogP-1.09
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 5-1.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

copper;2-hydroxy-5-sulfanylpentanoic acid
CID 87839246
(2S)-5-cyano-2-hydroxypentanoic acid
CID 55303670
(2R)-2-hydroxyhexanoic acid
CID 6995511
2-hydroxyheptanoic acid
CID 2750949
carbonic acid;2-hydroxyhexanoic acid
CID 160541051
ethane;2-hydroxyhexanoic acid
CID 20976061
2,10-dihydroxydecanoic acid
CID 23158566
6-amino-2-hydroxyhexanoic acid
CID 517029
2-hydroxyheptanedioic acid
CID 160889869
2-hydroxyoctadecanoic acid
CID 87724091
2-hydroxynonanedioic acid
CID 12760708
2-hydroxydecanoic acid
CID 161255514

Frequently Asked Questions

What is the IUPAC name of 2,6,6-trihydroxyhexanoic acid?
The IUPAC name of 2,6,6-trihydroxyhexanoic acid (CID 141129041) is 2,6,6-trihydroxyhexanoic acid.
What is the SMILES notation for 2,6,6-trihydroxyhexanoic acid?
The canonical SMILES for 2,6,6-trihydroxyhexanoic acid is O=C(O)C(O)CCCC(O)O.
What is the InChIKey of 2,6,6-trihydroxyhexanoic acid?
The InChIKey is AQPSNKKWBGFQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O5/c7-4(6(10)11)2-1-3-5(8)9/h4-5,7-9H,1-3H2,(H,10,11).
What are the key properties of 2,6,6-trihydroxyhexanoic acid?
2,6,6-trihydroxyhexanoic acid has a molecular weight of 164.16 g/mol, XLogP of -1.09, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trihydroxyhexanoic acid is sourced from PubChem (CID 141129041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).