(1-hydroxycyclohexyl)oxy-phenylborinic acid

C12H17BO3 — CID 54482742

IUPAC(1-hydroxycyclohexyl)oxy-phenylborinic acid
SMILESOB(OC1(O)CCCCC1)c1ccccc1
InChIInChI=1S/C12H17BO3/c14-12(9-5-2-6-10-12)16-13(15)11-7-3-1-4-8-11/h1,3-4,7-8,14-15H,2,5-6,9-10H2
InChIKeyXQDXTQXFGRFKSZ-UHFFFAOYSA-N
MW220.08 g/mol
LogP1.04
Rot. Bonds3

About (1-hydroxycyclohexyl)oxy-phenylborinic acid

(1-hydroxycyclohexyl)oxy-phenylborinic acid (PubChem CID 54482742) has the molecular formula C12H17BO3 and a molecular weight of 220.08 g/mol. Its IUPAC name is (1-hydroxycyclohexyl)oxy-phenylborinic acid.

Molecular Properties

Compound Name(1-hydroxycyclohexyl)oxy-phenylborinic acid
PubChem CID54482742
Molecular FormulaC12H17BO3
Molecular Weight220.08 g/mol
Exact Mass220.13
IUPAC Name(1-hydroxycyclohexyl)oxy-phenylborinic acid
SMILESOB(OC1(O)CCCCC1)c1ccccc1
InChIInChI=1S/C12H17BO3/c14-12(9-5-2-6-10-12)16-13(15)11-7-3-1-4-8-11/h1,3-4,7-8,14-15H,2,5-6,9-10H2
InChIKeyXQDXTQXFGRFKSZ-UHFFFAOYSA-N
XLogP1.04
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.08
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-hydroxycyclohexyl)oxy-phenylborinic acid?
The IUPAC name of (1-hydroxycyclohexyl)oxy-phenylborinic acid (CID 54482742) is (1-hydroxycyclohexyl)oxy-phenylborinic acid.
What is the SMILES notation for (1-hydroxycyclohexyl)oxy-phenylborinic acid?
The canonical SMILES for (1-hydroxycyclohexyl)oxy-phenylborinic acid is OB(OC1(O)CCCCC1)c1ccccc1.
What is the InChIKey of (1-hydroxycyclohexyl)oxy-phenylborinic acid?
The InChIKey is XQDXTQXFGRFKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BO3/c14-12(9-5-2-6-10-12)16-13(15)11-7-3-1-4-8-11/h1,3-4,7-8,14-15H,2,5-6,9-10H2.
What are the key properties of (1-hydroxycyclohexyl)oxy-phenylborinic acid?
(1-hydroxycyclohexyl)oxy-phenylborinic acid has a molecular weight of 220.08 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxycyclohexyl)oxy-phenylborinic acid is sourced from PubChem (CID 54482742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).