3,5,6-trihydroxyhexanoate

C6H11O5- — CID 22623307

IUPAC3,5,6-trihydroxyhexanoate
SMILESO=C([O-])CC(O)CC(O)CO
InChIInChI=1S/C6H12O5/c7-3-5(9)1-4(8)2-6(10)11/h4-5,7-9H,1-3H2,(H,10,11)/p-1
InChIKeyIBMKUBQFLWTZDC-UHFFFAOYSA-M
MW163.15 g/mol
LogP-2.77
Rot. Bonds5

About 3,5,6-trihydroxyhexanoate

3,5,6-trihydroxyhexanoate (PubChem CID 22623307) has the molecular formula C6H11O5- and a molecular weight of 163.15 g/mol. Its IUPAC name is 3,5,6-trihydroxyhexanoate.

Molecular Properties

Compound Name3,5,6-trihydroxyhexanoate
PubChem CID22623307
Molecular FormulaC6H11O5-
Molecular Weight163.15 g/mol
Exact Mass163.06
IUPAC Name3,5,6-trihydroxyhexanoate
SMILESO=C([O-])CC(O)CC(O)CO
InChIInChI=1S/C6H12O5/c7-3-5(9)1-4(8)2-6(10)11/h4-5,7-9H,1-3H2,(H,10,11)/p-1
InChIKeyIBMKUBQFLWTZDC-UHFFFAOYSA-M
XLogP-2.77
TPSA100.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.15
LogP ≤ 5-2.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(4R,6R)-4,6,7-trihydroxy-2-oxoheptanoic acid
CID 131853402
potassium;propane-1,2,3-triol;acetate
CID 23700856
propane-1,2,3-triol;propan-2-ol;acetate
CID 22641262
sodium 4-hydroxy-3-(hydroxymethyl)butanoate
CID 87434725
dipotassium;2-hydroxy-2-oxoacetate;propane-1,2,3-triol;acetate
CID 174642069
(3R)-4-bromo-3-hydroxybutanoate
CID 18610873
sodium 3,5-dihydroxyhept-6-enoate
CID 23710764
butanoate;bis(propane-1,2,3-triol)
CID 19376075
(3R,5S)-3,5,6-trihydroxy-N,N-di(propan-2-yl)hexanamide
CID 89227447
zinc;bis(2-hydroxypropanoate);propane-1,2,3-triol
CID 158465195
magnesium bis(3-hydroxypentanoate)
CID 164775085
(3S)-3-hydroxyhexanedioate
CID 20848934

Frequently Asked Questions

What is the IUPAC name of 3,5,6-trihydroxyhexanoate?
The IUPAC name of 3,5,6-trihydroxyhexanoate (CID 22623307) is 3,5,6-trihydroxyhexanoate.
What is the SMILES notation for 3,5,6-trihydroxyhexanoate?
The canonical SMILES for 3,5,6-trihydroxyhexanoate is O=C([O-])CC(O)CC(O)CO.
What is the InChIKey of 3,5,6-trihydroxyhexanoate?
The InChIKey is IBMKUBQFLWTZDC-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O5/c7-3-5(9)1-4(8)2-6(10)11/h4-5,7-9H,1-3H2,(H,10,11)/p-1.
What are the key properties of 3,5,6-trihydroxyhexanoate?
3,5,6-trihydroxyhexanoate has a molecular weight of 163.15 g/mol, XLogP of -2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trihydroxyhexanoate is sourced from PubChem (CID 22623307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).