[3-(cyclohexyloxymethyl)phenyl]boronic acid

C13H19BO3 — CID 53211400

IUPAC[3-(cyclohexyloxymethyl)phenyl]boronic acid
SMILESOB(O)c1cccc(COC2CCCCC2)c1
InChIInChI=1S/C13H19BO3/c15-14(16)12-6-4-5-11(9-12)10-17-13-7-2-1-3-8-13/h4-6,9,13,15-16H,1-3,7-8,10H2
InChIKeyHWXMWQGTMQLXJQ-UHFFFAOYSA-N
MW234.10 g/mol
LogP1.22
Rot. Bonds4

About [3-(cyclohexyloxymethyl)phenyl]boronic acid

[3-(cyclohexyloxymethyl)phenyl]boronic acid (PubChem CID 53211400) has the molecular formula C13H19BO3 and a molecular weight of 234.10 g/mol. Its IUPAC name is [3-(cyclohexyloxymethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(cyclohexyloxymethyl)phenyl]boronic acid
PubChem CID53211400
Molecular FormulaC13H19BO3
Molecular Weight234.10 g/mol
Exact Mass234.14
IUPAC Name[3-(cyclohexyloxymethyl)phenyl]boronic acid
SMILESOB(O)c1cccc(COC2CCCCC2)c1
InChIInChI=1S/C13H19BO3/c15-14(16)12-6-4-5-11(9-12)10-17-13-7-2-1-3-8-13/h4-6,9,13,15-16H,1-3,7-8,10H2
InChIKeyHWXMWQGTMQLXJQ-UHFFFAOYSA-N
XLogP1.22
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.10
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(oxan-4-yloxymethyl)phenyl]boronic acid
CID 53211417
[3-(oxolan-3-yloxymethyl)phenyl]boronic acid
CID 63556694
[3-(2-cyclopentyloxyethoxy)phenyl]boronic acid
CID 54971026
1-(cyclopentyloxymethyl)-3-cyclopropylbenzene
CID 126674869
2-(cyclohexyloxymethyl)naphthalene
CID 10705229
2-[3-(cyclopentyloxymethyl)phenyl]acetaldehyde
CID 126676114
azane;cyclopentyloxymethylbenzene
CID 69411306
[3-(cyclopentylsulfanylmethyl)phenyl]boronic acid
CID 63115226
1-(cyclohexyloxymethyl)-3-nitrobenzene
CID 11264832
[3-(methylperoxymethyl)phenyl]boronic acid
CID 88958217
[3-(heptoxymethyl)phenyl]boronic acid
CID 54971032
[4-(cycloheptyloxymethyl)phenyl]methanamine
CID 61069356

Frequently Asked Questions

What is the IUPAC name of [3-(cyclohexyloxymethyl)phenyl]boronic acid?
The IUPAC name of [3-(cyclohexyloxymethyl)phenyl]boronic acid (CID 53211400) is [3-(cyclohexyloxymethyl)phenyl]boronic acid.
What is the SMILES notation for [3-(cyclohexyloxymethyl)phenyl]boronic acid?
The canonical SMILES for [3-(cyclohexyloxymethyl)phenyl]boronic acid is OB(O)c1cccc(COC2CCCCC2)c1.
What is the InChIKey of [3-(cyclohexyloxymethyl)phenyl]boronic acid?
The InChIKey is HWXMWQGTMQLXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BO3/c15-14(16)12-6-4-5-11(9-12)10-17-13-7-2-1-3-8-13/h4-6,9,13,15-16H,1-3,7-8,10H2.
What are the key properties of [3-(cyclohexyloxymethyl)phenyl]boronic acid?
[3-(cyclohexyloxymethyl)phenyl]boronic acid has a molecular weight of 234.10 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclohexyloxymethyl)phenyl]boronic acid is sourced from PubChem (CID 53211400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).