6,6-dihydroxyhexoxyboronic acid

C6H15BO5 — CID 87179416

IUPAC6,6-dihydroxyhexoxyboronic acid
SMILESOB(O)OCCCCCC(O)O
InChIInChI=1S/C6H15BO5/c8-6(9)4-2-1-3-5-12-7(10)11/h6,8-11H,1-5H2
InChIKeyJEFHKPYAKLLUMR-UHFFFAOYSA-N
MW177.99 g/mol
LogP-1.16
Rot. Bonds7

About 6,6-dihydroxyhexoxyboronic acid

6,6-dihydroxyhexoxyboronic acid (PubChem CID 87179416) has the molecular formula C6H15BO5 and a molecular weight of 177.99 g/mol. Its IUPAC name is 6,6-dihydroxyhexoxyboronic acid.

Molecular Properties

Compound Name6,6-dihydroxyhexoxyboronic acid
PubChem CID87179416
Molecular FormulaC6H15BO5
Molecular Weight177.99 g/mol
Exact Mass178.10
IUPAC Name6,6-dihydroxyhexoxyboronic acid
SMILESOB(O)OCCCCCC(O)O
InChIInChI=1S/C6H15BO5/c8-6(9)4-2-1-3-5-12-7(10)11/h6,8-11H,1-5H2
InChIKeyJEFHKPYAKLLUMR-UHFFFAOYSA-N
XLogP-1.16
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.99
LogP ≤ 5-1.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

octane-1,1,8,8-tetrol
CID 88519685
nonadecoxyboronic acid
CID 154133434
azane;hexoxyboronic acid
CID 174594578
copper;hexoxyboronic acid
CID 174901938
tridecoxyboronic acid;tridodecyl borate
CID 174050200
10,10-dimethylundecoxyboronic acid
CID 150810313
12,12,12-trifluorododecoxyboronic acid
CID 150599191
6-(1-hydroxypropoxy)hexane-1,1-diol
CID 59547424
10-(2,3-dihydroxypropoxy)decane-1,1-diol
CID 87342423
2-hydroxydodecoxyboronic acid
CID 54040398
methoxymethane;tridecane-1,1-diol
CID 18004105
heptane-1,1-diol;hexane-1,1-diol
CID 161393558

Frequently Asked Questions

What is the IUPAC name of 6,6-dihydroxyhexoxyboronic acid?
The IUPAC name of 6,6-dihydroxyhexoxyboronic acid (CID 87179416) is 6,6-dihydroxyhexoxyboronic acid.
What is the SMILES notation for 6,6-dihydroxyhexoxyboronic acid?
The canonical SMILES for 6,6-dihydroxyhexoxyboronic acid is OB(O)OCCCCCC(O)O.
What is the InChIKey of 6,6-dihydroxyhexoxyboronic acid?
The InChIKey is JEFHKPYAKLLUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15BO5/c8-6(9)4-2-1-3-5-12-7(10)11/h6,8-11H,1-5H2.
What are the key properties of 6,6-dihydroxyhexoxyboronic acid?
6,6-dihydroxyhexoxyboronic acid has a molecular weight of 177.99 g/mol, XLogP of -1.16, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dihydroxyhexoxyboronic acid is sourced from PubChem (CID 87179416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).