but-3-enoxyboronic acid

C4H9BO3 — CID 139213371

IUPACbut-3-enoxyboronic acid
SMILESC=CCCOB(O)O
InChIInChI=1S/C4H9BO3/c1-2-3-4-8-5(6)7/h2,6-7H,1,3-4H2
InChIKeySWGRCKKKDFBJLR-UHFFFAOYSA-N
MW115.92 g/mol
LogP-0.45
Rot. Bonds4

About but-3-enoxyboronic acid

but-3-enoxyboronic acid (PubChem CID 139213371) has the molecular formula C4H9BO3 and a molecular weight of 115.92 g/mol. Its IUPAC name is but-3-enoxyboronic acid.

Molecular Properties

Compound Namebut-3-enoxyboronic acid
PubChem CID139213371
Molecular FormulaC4H9BO3
Molecular Weight115.92 g/mol
Exact Mass116.06
IUPAC Namebut-3-enoxyboronic acid
SMILESC=CCCOB(O)O
InChIInChI=1S/C4H9BO3/c1-2-3-4-8-5(6)7/h2,6-7H,1,3-4H2
InChIKeySWGRCKKKDFBJLR-UHFFFAOYSA-N
XLogP-0.45
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.92
LogP ≤ 5-0.45
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-3-enoxyboronic acid?
The IUPAC name of but-3-enoxyboronic acid (CID 139213371) is but-3-enoxyboronic acid.
What is the SMILES notation for but-3-enoxyboronic acid?
The canonical SMILES for but-3-enoxyboronic acid is C=CCCOB(O)O.
What is the InChIKey of but-3-enoxyboronic acid?
The InChIKey is SWGRCKKKDFBJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9BO3/c1-2-3-4-8-5(6)7/h2,6-7H,1,3-4H2.
What are the key properties of but-3-enoxyboronic acid?
but-3-enoxyboronic acid has a molecular weight of 115.92 g/mol, XLogP of -0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enoxyboronic acid is sourced from PubChem (CID 139213371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).