[4-(3-hydroxypropyl)phenoxy]boronic acid

C9H13BO4 — CID 142689507

IUPAC[4-(3-hydroxypropyl)phenoxy]boronic acid
SMILESOCCCc1ccc(OB(O)O)cc1
InChIInChI=1S/C9H13BO4/c11-7-1-2-8-3-5-9(6-4-8)14-10(12)13/h3-6,11-13H,1-2,7H2
InChIKeyAFDDNZOMHJEPCM-UHFFFAOYSA-N
MW196.01 g/mol
LogP-0.04
Rot. Bonds5

About [4-(3-hydroxypropyl)phenoxy]boronic acid

[4-(3-hydroxypropyl)phenoxy]boronic acid (PubChem CID 142689507) has the molecular formula C9H13BO4 and a molecular weight of 196.01 g/mol. Its IUPAC name is [4-(3-hydroxypropyl)phenoxy]boronic acid.

Molecular Properties

Compound Name[4-(3-hydroxypropyl)phenoxy]boronic acid
PubChem CID142689507
Molecular FormulaC9H13BO4
Molecular Weight196.01 g/mol
Exact Mass196.09
IUPAC Name[4-(3-hydroxypropyl)phenoxy]boronic acid
SMILESOCCCc1ccc(OB(O)O)cc1
InChIInChI=1S/C9H13BO4/c11-7-1-2-8-3-5-9(6-4-8)14-10(12)13/h3-6,11-13H,1-2,7H2
InChIKeyAFDDNZOMHJEPCM-UHFFFAOYSA-N
XLogP-0.04
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.01
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(3-hydroxypropyl)phenoxy]boronic acid?
The IUPAC name of [4-(3-hydroxypropyl)phenoxy]boronic acid (CID 142689507) is [4-(3-hydroxypropyl)phenoxy]boronic acid.
What is the SMILES notation for [4-(3-hydroxypropyl)phenoxy]boronic acid?
The canonical SMILES for [4-(3-hydroxypropyl)phenoxy]boronic acid is OCCCc1ccc(OB(O)O)cc1.
What is the InChIKey of [4-(3-hydroxypropyl)phenoxy]boronic acid?
The InChIKey is AFDDNZOMHJEPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BO4/c11-7-1-2-8-3-5-9(6-4-8)14-10(12)13/h3-6,11-13H,1-2,7H2.
What are the key properties of [4-(3-hydroxypropyl)phenoxy]boronic acid?
[4-(3-hydroxypropyl)phenoxy]boronic acid has a molecular weight of 196.01 g/mol, XLogP of -0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-hydroxypropyl)phenoxy]boronic acid is sourced from PubChem (CID 142689507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).