hexan-2-yloxyboronic acid

C6H15BO3 — CID 159771152

IUPAChexan-2-yloxyboronic acid
SMILESCCCCC(C)OB(O)O
InChIInChI=1S/C6H15BO3/c1-3-4-5-6(2)10-7(8)9/h6,8-9H,3-5H2,1-2H3
InChIKeyNEFQECKMNUGIDL-UHFFFAOYSA-N
MW146.00 g/mol
LogP0.55
Rot. Bonds5

About hexan-2-yloxyboronic acid

hexan-2-yloxyboronic acid (PubChem CID 159771152) has the molecular formula C6H15BO3 and a molecular weight of 146.00 g/mol. Its IUPAC name is hexan-2-yloxyboronic acid.

Molecular Properties

Compound Namehexan-2-yloxyboronic acid
PubChem CID159771152
Molecular FormulaC6H15BO3
Molecular Weight146.00 g/mol
Exact Mass146.11
IUPAC Namehexan-2-yloxyboronic acid
SMILESCCCCC(C)OB(O)O
InChIInChI=1S/C6H15BO3/c1-3-4-5-6(2)10-7(8)9/h6,8-9H,3-5H2,1-2H3
InChIKeyNEFQECKMNUGIDL-UHFFFAOYSA-N
XLogP0.55
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.00
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis[(2R)-octan-2-yl] [(2S)-octan-2-yl] borate
CID 99771040
ethane;2-methoxyhexane
CID 91199174
2-hexan-2-yloxy-5-methylhexane
CID 91272362
tri(hexan-2-yloxy)alumane
CID 141281551
octan-2-yl dioctan-2-yloxy borate
CID 141414381
[(2R)-hexan-2-yl] carbonochloridate
CID 124629804
hexan-2-yl propanoate
CID 54289868
hexan-2-yl acetate;methane
CID 159910641
hexan-2-yloxy(trimethyl)azanium
CID 174727929
2-butoxyhexane;ethane
CID 144590910
2-hydroperoxyperoxyperoxyhexane
CID 87664720
1-hexan-2-yloxydecane
CID 57029724

Frequently Asked Questions

What is the IUPAC name of hexan-2-yloxyboronic acid?
The IUPAC name of hexan-2-yloxyboronic acid (CID 159771152) is hexan-2-yloxyboronic acid.
What is the SMILES notation for hexan-2-yloxyboronic acid?
The canonical SMILES for hexan-2-yloxyboronic acid is CCCCC(C)OB(O)O.
What is the InChIKey of hexan-2-yloxyboronic acid?
The InChIKey is NEFQECKMNUGIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15BO3/c1-3-4-5-6(2)10-7(8)9/h6,8-9H,3-5H2,1-2H3.
What are the key properties of hexan-2-yloxyboronic acid?
hexan-2-yloxyboronic acid has a molecular weight of 146.00 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-2-yloxyboronic acid is sourced from PubChem (CID 159771152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).