bis[(1-methylcyclohexyl)oxy]borinic acid

C14H27BO3 — CID 68895050

IUPACbis[(1-methylcyclohexyl)oxy]borinic acid
SMILESCC1(OB(O)OC2(C)CCCCC2)CCCCC1
InChIInChI=1S/C14H27BO3/c1-13(9-5-3-6-10-13)17-15(16)18-14(2)11-7-4-8-12-14/h16H,3-12H2,1-2H3
InChIKeyXDRVJTWBTLZZRU-UHFFFAOYSA-N
MW254.18 g/mol
LogP3.44
Rot. Bonds4

About bis[(1-methylcyclohexyl)oxy]borinic acid

bis[(1-methylcyclohexyl)oxy]borinic acid (PubChem CID 68895050) has the molecular formula C14H27BO3 and a molecular weight of 254.18 g/mol. Its IUPAC name is bis[(1-methylcyclohexyl)oxy]borinic acid.

Molecular Properties

Compound Namebis[(1-methylcyclohexyl)oxy]borinic acid
PubChem CID68895050
Molecular FormulaC14H27BO3
Molecular Weight254.18 g/mol
Exact Mass254.21
IUPAC Namebis[(1-methylcyclohexyl)oxy]borinic acid
SMILESCC1(OB(O)OC2(C)CCCCC2)CCCCC1
InChIInChI=1S/C14H27BO3/c1-13(9-5-3-6-10-13)17-15(16)18-14(2)11-7-4-8-12-14/h16H,3-12H2,1-2H3
InChIKeyXDRVJTWBTLZZRU-UHFFFAOYSA-N
XLogP3.44
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.18
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 bis[(1-methylcyclohexyl)oxy]borinic acid?
The IUPAC name of bis[(1-methylcyclohexyl)oxy]borinic acid (CID 68895050) is bis[(1-methylcyclohexyl)oxy]borinic acid.
What is the SMILES notation for bis[(1-methylcyclohexyl)oxy]borinic acid?
The canonical SMILES for bis[(1-methylcyclohexyl)oxy]borinic acid is CC1(OB(O)OC2(C)CCCCC2)CCCCC1.
What is the InChIKey of bis[(1-methylcyclohexyl)oxy]borinic acid?
The InChIKey is XDRVJTWBTLZZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27BO3/c1-13(9-5-3-6-10-13)17-15(16)18-14(2)11-7-4-8-12-14/h16H,3-12H2,1-2H3.
What are the key properties of bis[(1-methylcyclohexyl)oxy]borinic acid?
bis[(1-methylcyclohexyl)oxy]borinic acid has a molecular weight of 254.18 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1-methylcyclohexyl)oxy]borinic acid is sourced from PubChem (CID 68895050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).