(2-pent-4-en-1-ynylphenyl)boronic acid

C11H11BO2 — CID 129322107

IUPAC(2-pent-4-en-1-ynylphenyl)boronic acid
SMILESC=CCC#Cc1ccccc1B(O)O
InChIInChI=1S/C11H11BO2/c1-2-3-4-7-10-8-5-6-9-11(10)12(13)14/h2,5-6,8-9,13-14H,1,3H2
InChIKeyQTGYFOMKXFKNTD-UHFFFAOYSA-N
MW186.02 g/mol
LogP0.29
Rot. Bonds2

About (2-pent-4-en-1-ynylphenyl)boronic acid

(2-pent-4-en-1-ynylphenyl)boronic acid (PubChem CID 129322107) has the molecular formula C11H11BO2 and a molecular weight of 186.02 g/mol. Its IUPAC name is (2-pent-4-en-1-ynylphenyl)boronic acid.

Molecular Properties

Compound Name(2-pent-4-en-1-ynylphenyl)boronic acid
PubChem CID129322107
Molecular FormulaC11H11BO2
Molecular Weight186.02 g/mol
Exact Mass186.09
IUPAC Name(2-pent-4-en-1-ynylphenyl)boronic acid
SMILESC=CCC#Cc1ccccc1B(O)O
InChIInChI=1S/C11H11BO2/c1-2-3-4-7-10-8-5-6-9-11(10)12(13)14/h2,5-6,8-9,13-14H,1,3H2
InChIKeyQTGYFOMKXFKNTD-UHFFFAOYSA-N
XLogP0.29
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.02
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2-pent-4-en-1-ynylphenyl)boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-pent-4-en-1-ynylphenyl)boronic acid?
The IUPAC name of (2-pent-4-en-1-ynylphenyl)boronic acid (CID 129322107) is (2-pent-4-en-1-ynylphenyl)boronic acid.
What is the SMILES notation for (2-pent-4-en-1-ynylphenyl)boronic acid?
The canonical SMILES for (2-pent-4-en-1-ynylphenyl)boronic acid is C=CCC#Cc1ccccc1B(O)O.
What is the InChIKey of (2-pent-4-en-1-ynylphenyl)boronic acid?
The InChIKey is QTGYFOMKXFKNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BO2/c1-2-3-4-7-10-8-5-6-9-11(10)12(13)14/h2,5-6,8-9,13-14H,1,3H2.
What are the key properties of (2-pent-4-en-1-ynylphenyl)boronic acid?
(2-pent-4-en-1-ynylphenyl)boronic acid has a molecular weight of 186.02 g/mol, XLogP of 0.29, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pent-4-en-1-ynylphenyl)boronic acid is sourced from PubChem (CID 129322107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).