pent-4-enoxyboronic acid

C5H11BO3 — CID 139213370

IUPACpent-4-enoxyboronic acid
SMILESC=CCCCOB(O)O
InChIInChI=1S/C5H11BO3/c1-2-3-4-5-9-6(7)8/h2,7-8H,1,3-5H2
InChIKeyPGRFHLHXUIQNDG-UHFFFAOYSA-N
MW129.95 g/mol
LogP-0.06
Rot. Bonds5

About pent-4-enoxyboronic acid

pent-4-enoxyboronic acid (PubChem CID 139213370) has the molecular formula C5H11BO3 and a molecular weight of 129.95 g/mol. Its IUPAC name is pent-4-enoxyboronic acid.

Molecular Properties

Compound Namepent-4-enoxyboronic acid
PubChem CID139213370
Molecular FormulaC5H11BO3
Molecular Weight129.95 g/mol
Exact Mass130.08
IUPAC Namepent-4-enoxyboronic acid
SMILESC=CCCCOB(O)O
InChIInChI=1S/C5H11BO3/c1-2-3-4-5-9-6(7)8/h2,7-8H,1,3-5H2
InChIKeyPGRFHLHXUIQNDG-UHFFFAOYSA-N
XLogP-0.06
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.95
LogP ≤ 5-0.06
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 pent-4-enoxyboronic acid?
The IUPAC name of pent-4-enoxyboronic acid (CID 139213370) is pent-4-enoxyboronic acid.
What is the SMILES notation for pent-4-enoxyboronic acid?
The canonical SMILES for pent-4-enoxyboronic acid is C=CCCCOB(O)O.
What is the InChIKey of pent-4-enoxyboronic acid?
The InChIKey is PGRFHLHXUIQNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11BO3/c1-2-3-4-5-9-6(7)8/h2,7-8H,1,3-5H2.
What are the key properties of pent-4-enoxyboronic acid?
pent-4-enoxyboronic acid has a molecular weight of 129.95 g/mol, XLogP of -0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-enoxyboronic acid is sourced from PubChem (CID 139213370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).