pent-3-ynylboronic acid

C5H9BO2 — CID 104811314

IUPACpent-3-ynylboronic acid
SMILESCC#CCCB(O)O
InChIInChI=1S/C5H9BO2/c1-2-3-4-5-6(7)8/h7-8H,4-5H2,1H3
InChIKeyQJZJUOZQJYTWNO-UHFFFAOYSA-N
MW111.94 g/mol
LogP-0.13
Rot. Bonds2

About pent-3-ynylboronic acid

pent-3-ynylboronic acid (PubChem CID 104811314) has the molecular formula C5H9BO2 and a molecular weight of 111.94 g/mol. Its IUPAC name is pent-3-ynylboronic acid.

Molecular Properties

Compound Namepent-3-ynylboronic acid
PubChem CID104811314
Molecular FormulaC5H9BO2
Molecular Weight111.94 g/mol
Exact Mass112.07
IUPAC Namepent-3-ynylboronic acid
SMILESCC#CCCB(O)O
InChIInChI=1S/C5H9BO2/c1-2-3-4-5-6(7)8/h7-8H,4-5H2,1H3
InChIKeyQJZJUOZQJYTWNO-UHFFFAOYSA-N
XLogP-0.13
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.94
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pent-3-ynylboronic acid?
The IUPAC name of pent-3-ynylboronic acid (CID 104811314) is pent-3-ynylboronic acid.
What is the SMILES notation for pent-3-ynylboronic acid?
The canonical SMILES for pent-3-ynylboronic acid is CC#CCCB(O)O.
What is the InChIKey of pent-3-ynylboronic acid?
The InChIKey is QJZJUOZQJYTWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BO2/c1-2-3-4-5-6(7)8/h7-8H,4-5H2,1H3.
What are the key properties of pent-3-ynylboronic acid?
pent-3-ynylboronic acid has a molecular weight of 111.94 g/mol, XLogP of -0.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pent-3-ynylboronic acid is sourced from PubChem (CID 104811314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).