[3-[(2E)-2-ethenylpenta-2,4-dienoxy]phenyl]boronic acid

C13H15BO3 — CID 143867943

IUPAC[3-[(2E)-2-ethenylpenta-2,4-dienoxy]phenyl]boronic acid
SMILESC=C/C=C(\C=C)COc1cccc(B(O)O)c1
InChIInChI=1S/C13H15BO3/c1-3-6-11(4-2)10-17-13-8-5-7-12(9-13)14(15)16/h3-9,15-16H,1-2,10H2/b11-6+
InChIKeyWGZFELKUQWZGDX-IZZDOVSWSA-N
MW230.07 g/mol
LogP1.04
Rot. Bonds6

About [3-[(2E)-2-ethenylpenta-2,4-dienoxy]phenyl]boronic acid

[3-[(2E)-2-ethenylpenta-2,4-dienoxy]phenyl]boronic acid (PubChem CID 143867943) has the molecular formula C13H15BO3 and a molecular weight of 230.07 g/mol. Its IUPAC name is [3-[(2E)-2-ethenylpenta-2,4-dienoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[(2E)-2-ethenylpenta-2,4-dienoxy]phenyl]boronic acid
PubChem CID143867943
Molecular FormulaC13H15BO3
Molecular Weight230.07 g/mol
Exact Mass230.11
IUPAC Name[3-[(2E)-2-ethenylpenta-2,4-dienoxy]phenyl]boronic acid
SMILESC=C/C=C(\C=C)COc1cccc(B(O)O)c1
InChIInChI=1S/C13H15BO3/c1-3-6-11(4-2)10-17-13-8-5-7-12(9-13)14(15)16/h3-9,15-16H,1-2,10H2/b11-6+
InChIKeyWGZFELKUQWZGDX-IZZDOVSWSA-N
XLogP1.04
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.07
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(2E)-2-ethenylpenta-2,4-dienoxy]phenyl]boronic acid?
The IUPAC name of [3-[(2E)-2-ethenylpenta-2,4-dienoxy]phenyl]boronic acid (CID 143867943) is [3-[(2E)-2-ethenylpenta-2,4-dienoxy]phenyl]boronic acid.
What is the SMILES notation for [3-[(2E)-2-ethenylpenta-2,4-dienoxy]phenyl]boronic acid?
The canonical SMILES for [3-[(2E)-2-ethenylpenta-2,4-dienoxy]phenyl]boronic acid is C=C/C=C(\C=C)COc1cccc(B(O)O)c1.
What is the InChIKey of [3-[(2E)-2-ethenylpenta-2,4-dienoxy]phenyl]boronic acid?
The InChIKey is WGZFELKUQWZGDX-IZZDOVSWSA-N. The full InChI is InChI=1S/C13H15BO3/c1-3-6-11(4-2)10-17-13-8-5-7-12(9-13)14(15)16/h3-9,15-16H,1-2,10H2/b11-6+.
What are the key properties of [3-[(2E)-2-ethenylpenta-2,4-dienoxy]phenyl]boronic acid?
[3-[(2E)-2-ethenylpenta-2,4-dienoxy]phenyl]boronic acid has a molecular weight of 230.07 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2E)-2-ethenylpenta-2,4-dienoxy]phenyl]boronic acid is sourced from PubChem (CID 143867943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).