cycloheptyloxy(phenyl)borinic acid

C13H19BO2 — CID 140751557

IUPACcycloheptyloxy(phenyl)borinic acid
SMILESOB(OC1CCCCCC1)c1ccccc1
InChIInChI=1S/C13H19BO2/c15-14(12-8-4-3-5-9-12)16-13-10-6-1-2-7-11-13/h3-5,8-9,13,15H,1-2,6-7,10-11H2
InChIKeyVLGSGVQLNJBJGG-UHFFFAOYSA-N
MW218.11 g/mol
LogP2.11
Rot. Bonds3

About cycloheptyloxy(phenyl)borinic acid

cycloheptyloxy(phenyl)borinic acid (PubChem CID 140751557) has the molecular formula C13H19BO2 and a molecular weight of 218.11 g/mol. Its IUPAC name is cycloheptyloxy(phenyl)borinic acid.

Molecular Properties

Compound Namecycloheptyloxy(phenyl)borinic acid
PubChem CID140751557
Molecular FormulaC13H19BO2
Molecular Weight218.11 g/mol
Exact Mass218.15
IUPAC Namecycloheptyloxy(phenyl)borinic acid
SMILESOB(OC1CCCCCC1)c1ccccc1
InChIInChI=1S/C13H19BO2/c15-14(12-8-4-3-5-9-12)16-13-10-6-1-2-7-11-13/h3-5,8-9,13,15H,1-2,6-7,10-11H2
InChIKeyVLGSGVQLNJBJGG-UHFFFAOYSA-N
XLogP2.11
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.11
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cycloheptyloxy-ethoxy-phenylborane
CID 140751556
cyclodecyloxyboronic acid
CID 57131416
(1-hydroxycyclohexyl)oxy-phenylborinic acid
CID 54482742
cyclohexyl N-hydroxybenzenecarboximidate
CID 88732672
cyclooctyl benzenesulfonate
CID 89439910
[3-(cyclohexyloxymethyl)phenyl]boronic acid
CID 53211400
1,2-dicyclohexyloxybenzene
CID 67331328
magnesium;cyclohexyloxybenzene;hydride
CID 174438663
dicyclohexyloxy(phenyl)silane
CID 135028162
cyclododecyloxy(phenoxy)methanethione
CID 14200393
cyclohexyl benzenecarboperoxoate
CID 154097275
1-cyclohexyloxy-4-phenoxybenzene
CID 70600234

Frequently Asked Questions

What is the IUPAC name of cycloheptyloxy(phenyl)borinic acid?
The IUPAC name of cycloheptyloxy(phenyl)borinic acid (CID 140751557) is cycloheptyloxy(phenyl)borinic acid.
What is the SMILES notation for cycloheptyloxy(phenyl)borinic acid?
The canonical SMILES for cycloheptyloxy(phenyl)borinic acid is OB(OC1CCCCCC1)c1ccccc1.
What is the InChIKey of cycloheptyloxy(phenyl)borinic acid?
The InChIKey is VLGSGVQLNJBJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BO2/c15-14(12-8-4-3-5-9-12)16-13-10-6-1-2-7-11-13/h3-5,8-9,13,15H,1-2,6-7,10-11H2.
What are the key properties of cycloheptyloxy(phenyl)borinic acid?
cycloheptyloxy(phenyl)borinic acid has a molecular weight of 218.11 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyloxy(phenyl)borinic acid is sourced from PubChem (CID 140751557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).