(4-hex-4-enoxy-3-methylphenyl)boronic acid

C13H19BO3 — CID 176885311

IUPAC(4-hex-4-enoxy-3-methylphenyl)boronic acid
SMILESCC=CCCCOc1ccc(B(O)O)cc1C
InChIInChI=1S/C13H19BO3/c1-3-4-5-6-9-17-13-8-7-12(14(15)16)10-11(13)2/h3-4,7-8,10,15-16H,5-6,9H2,1-2H3
InChIKeyREYNFMWMUJVGGC-UHFFFAOYSA-N
MW234.10 g/mol
LogP1.41
Rot. Bonds6

About (4-hex-4-enoxy-3-methylphenyl)boronic acid

(4-hex-4-enoxy-3-methylphenyl)boronic acid (PubChem CID 176885311) has the molecular formula C13H19BO3 and a molecular weight of 234.10 g/mol. Its IUPAC name is (4-hex-4-enoxy-3-methylphenyl)boronic acid.

Molecular Properties

Compound Name(4-hex-4-enoxy-3-methylphenyl)boronic acid
PubChem CID176885311
Molecular FormulaC13H19BO3
Molecular Weight234.10 g/mol
Exact Mass234.14
IUPAC Name(4-hex-4-enoxy-3-methylphenyl)boronic acid
SMILESCC=CCCCOc1ccc(B(O)O)cc1C
InChIInChI=1S/C13H19BO3/c1-3-4-5-6-9-17-13-8-7-12(14(15)16)10-11(13)2/h3-4,7-8,10,15-16H,5-6,9H2,1-2H3
InChIKeyREYNFMWMUJVGGC-UHFFFAOYSA-N
XLogP1.41
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.10
LogP ≤ 51.41
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 (4-hex-4-enoxy-3-methylphenyl)boronic acid?
The IUPAC name of (4-hex-4-enoxy-3-methylphenyl)boronic acid (CID 176885311) is (4-hex-4-enoxy-3-methylphenyl)boronic acid.
What is the SMILES notation for (4-hex-4-enoxy-3-methylphenyl)boronic acid?
The canonical SMILES for (4-hex-4-enoxy-3-methylphenyl)boronic acid is CC=CCCCOc1ccc(B(O)O)cc1C.
What is the InChIKey of (4-hex-4-enoxy-3-methylphenyl)boronic acid?
The InChIKey is REYNFMWMUJVGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BO3/c1-3-4-5-6-9-17-13-8-7-12(14(15)16)10-11(13)2/h3-4,7-8,10,15-16H,5-6,9H2,1-2H3.
What are the key properties of (4-hex-4-enoxy-3-methylphenyl)boronic acid?
(4-hex-4-enoxy-3-methylphenyl)boronic acid has a molecular weight of 234.10 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hex-4-enoxy-3-methylphenyl)boronic acid is sourced from PubChem (CID 176885311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).