butoxymethylboronic acid

C5H13BO3 — CID 53421464

IUPACbutoxymethylboronic acid
SMILESCCCCOCB(O)O
InChIInChI=1S/C5H13BO3/c1-2-3-4-9-5-6(7)8/h7-8H,2-5H2,1H3
InChIKeyXSFRFQIIJZCSIN-UHFFFAOYSA-N
MW131.97 g/mol
LogP-0.18
Rot. Bonds5

About butoxymethylboronic acid

butoxymethylboronic acid (PubChem CID 53421464) has the molecular formula C5H13BO3 and a molecular weight of 131.97 g/mol. Its IUPAC name is butoxymethylboronic acid.

Molecular Properties

Compound Namebutoxymethylboronic acid
PubChem CID53421464
Molecular FormulaC5H13BO3
Molecular Weight131.97 g/mol
Exact Mass132.10
IUPAC Namebutoxymethylboronic acid
SMILESCCCCOCB(O)O
InChIInChI=1S/C5H13BO3/c1-2-3-4-9-5-6(7)8/h7-8H,2-5H2,1H3
InChIKeyXSFRFQIIJZCSIN-UHFFFAOYSA-N
XLogP-0.18
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.97
LogP ≤ 5-0.18
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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Related Compounds

pentadecoxymethylboronic acid
CID 151152394
1-butoxybutane;hexadecan-1-ol;octadecan-1-ol
CID 174405744
aluminum;1-butoxybutane;hydride
CID 174684135
1-butoxybutane;methoxymethane
CID 18401298
1-butoxybutane;propan-2-one
CID 18424800
1-butoxybutane;3-butoxypropan-1-ol
CID 174728954
2-butoxyethanol
CID 8133
butoxymethanol;hafnium
CID 175007375
butoxymethanol;ethane
CID 145241108
butan-1-ol;1-butoxybutane
CID 19700093
butoxymethanol;titanium
CID 150795617
1-butoxybutane;1-octadecoxyoctadecane
CID 174669460

Frequently Asked Questions

What is the IUPAC name of butoxymethylboronic acid?
The IUPAC name of butoxymethylboronic acid (CID 53421464) is butoxymethylboronic acid.
What is the SMILES notation for butoxymethylboronic acid?
The canonical SMILES for butoxymethylboronic acid is CCCCOCB(O)O.
What is the InChIKey of butoxymethylboronic acid?
The InChIKey is XSFRFQIIJZCSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13BO3/c1-2-3-4-9-5-6(7)8/h7-8H,2-5H2,1H3.
What are the key properties of butoxymethylboronic acid?
butoxymethylboronic acid has a molecular weight of 131.97 g/mol, XLogP of -0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butoxymethylboronic acid is sourced from PubChem (CID 53421464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).