cyclohexen-1-yl-(4-pentylcyclohexyl)oxyborinic acid

C17H31BO2 — CID 53445844

IUPACcyclohexen-1-yl-(4-pentylcyclohexyl)oxyborinic acid
SMILESCCCCCC1CCC(OB(O)C2=CCCCC2)CC1
InChIInChI=1S/C17H31BO2/c1-2-3-5-8-15-11-13-17(14-12-15)20-18(19)16-9-6-4-7-10-16/h9,15,17,19H,2-8,10-14H2,1H3
InChIKeyAUBKEODDWGGHHS-UHFFFAOYSA-N
MW278.24 g/mol
LogP4.66
Rot. Bonds7

About cyclohexen-1-yl-(4-pentylcyclohexyl)oxyborinic acid

cyclohexen-1-yl-(4-pentylcyclohexyl)oxyborinic acid (PubChem CID 53445844) has the molecular formula C17H31BO2 and a molecular weight of 278.24 g/mol. Its IUPAC name is cyclohexen-1-yl-(4-pentylcyclohexyl)oxyborinic acid.

Molecular Properties

Compound Namecyclohexen-1-yl-(4-pentylcyclohexyl)oxyborinic acid
PubChem CID53445844
Molecular FormulaC17H31BO2
Molecular Weight278.24 g/mol
Exact Mass278.24
IUPAC Namecyclohexen-1-yl-(4-pentylcyclohexyl)oxyborinic acid
SMILESCCCCCC1CCC(OB(O)C2=CCCCC2)CC1
InChIInChI=1S/C17H31BO2/c1-2-3-5-8-15-11-13-17(14-12-15)20-18(19)16-9-6-4-7-10-16/h9,15,17,19H,2-8,10-14H2,1H3
InChIKeyAUBKEODDWGGHHS-UHFFFAOYSA-N
XLogP4.66
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexen-1-yl-(4-pentylcyclohexyl)oxyborinic acid?
The IUPAC name of cyclohexen-1-yl-(4-pentylcyclohexyl)oxyborinic acid (CID 53445844) is cyclohexen-1-yl-(4-pentylcyclohexyl)oxyborinic acid.
What is the SMILES notation for cyclohexen-1-yl-(4-pentylcyclohexyl)oxyborinic acid?
The canonical SMILES for cyclohexen-1-yl-(4-pentylcyclohexyl)oxyborinic acid is CCCCCC1CCC(OB(O)C2=CCCCC2)CC1.
What is the InChIKey of cyclohexen-1-yl-(4-pentylcyclohexyl)oxyborinic acid?
The InChIKey is AUBKEODDWGGHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31BO2/c1-2-3-5-8-15-11-13-17(14-12-15)20-18(19)16-9-6-4-7-10-16/h9,15,17,19H,2-8,10-14H2,1H3.
What are the key properties of cyclohexen-1-yl-(4-pentylcyclohexyl)oxyborinic acid?
cyclohexen-1-yl-(4-pentylcyclohexyl)oxyborinic acid has a molecular weight of 278.24 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexen-1-yl-(4-pentylcyclohexyl)oxyborinic acid is sourced from PubChem (CID 53445844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).