butoxyboronic acid

C4H11BO3 — CID 3062921

IUPACbutoxyboronic acid
SMILESCCCCOB(O)O
InChIInChI=1S/C4H11BO3/c1-2-3-4-8-5(6)7/h6-7H,2-4H2,1H3
InChIKeyNOXNXVPLDITALF-UHFFFAOYSA-N
MW117.94 g/mol
LogP-0.23
Rot. Bonds4

About butoxyboronic acid

butoxyboronic acid (PubChem CID 3062921) has the molecular formula C4H11BO3 and a molecular weight of 117.94 g/mol. Its IUPAC name is butoxyboronic acid.

Molecular Properties

Compound Namebutoxyboronic acid
PubChem CID3062921
Molecular FormulaC4H11BO3
Molecular Weight117.94 g/mol
Exact Mass118.08
IUPAC Namebutoxyboronic acid
SMILESCCCCOB(O)O
InChIInChI=1S/C4H11BO3/c1-2-3-4-8-5(6)7/h6-7H,2-4H2,1H3
InChIKeyNOXNXVPLDITALF-UHFFFAOYSA-N
XLogP-0.23
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.94
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butoxyboronic acid?
The IUPAC name of butoxyboronic acid (CID 3062921) is butoxyboronic acid.
What is the SMILES notation for butoxyboronic acid?
The canonical SMILES for butoxyboronic acid is CCCCOB(O)O.
What is the InChIKey of butoxyboronic acid?
The InChIKey is NOXNXVPLDITALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11BO3/c1-2-3-4-8-5(6)7/h6-7H,2-4H2,1H3.
What are the key properties of butoxyboronic acid?
butoxyboronic acid has a molecular weight of 117.94 g/mol, XLogP of -0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butoxyboronic acid is sourced from PubChem (CID 3062921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).