1-decoxy-3H-2,1-benzoxaborole

C17H27BO2 — CID 142602018

IUPAC1-decoxy-3H-2,1-benzoxaborole
SMILESCCCCCCCCCCOB1OCc2ccccc21
InChIInChI=1S/C17H27BO2/c1-2-3-4-5-6-7-8-11-14-19-18-17-13-10-9-12-16(17)15-20-18/h9-10,12-13H,2-8,11,14-15H2,1H3
InChIKeyWXABICKOBHCXSI-UHFFFAOYSA-N
MW274.21 g/mol
LogP4.07
Rot. Bonds10

About 1-decoxy-3H-2,1-benzoxaborole

1-decoxy-3H-2,1-benzoxaborole (PubChem CID 142602018) has the molecular formula C17H27BO2 and a molecular weight of 274.21 g/mol. Its IUPAC name is 1-decoxy-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name1-decoxy-3H-2,1-benzoxaborole
PubChem CID142602018
Molecular FormulaC17H27BO2
Molecular Weight274.21 g/mol
Exact Mass274.21
IUPAC Name1-decoxy-3H-2,1-benzoxaborole
SMILESCCCCCCCCCCOB1OCc2ccccc21
InChIInChI=1S/C17H27BO2/c1-2-3-4-5-6-7-8-11-14-19-18-17-13-10-9-12-16(17)15-20-18/h9-10,12-13H,2-8,11,14-15H2,1H3
InChIKeyWXABICKOBHCXSI-UHFFFAOYSA-N
XLogP4.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 54.07
H-Bond Donors ≤ 50
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 1-decoxy-3H-2,1-benzoxaborole?
The IUPAC name of 1-decoxy-3H-2,1-benzoxaborole (CID 142602018) is 1-decoxy-3H-2,1-benzoxaborole.
What is the SMILES notation for 1-decoxy-3H-2,1-benzoxaborole?
The canonical SMILES for 1-decoxy-3H-2,1-benzoxaborole is CCCCCCCCCCOB1OCc2ccccc21.
What is the InChIKey of 1-decoxy-3H-2,1-benzoxaborole?
The InChIKey is WXABICKOBHCXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BO2/c1-2-3-4-5-6-7-8-11-14-19-18-17-13-10-9-12-16(17)15-20-18/h9-10,12-13H,2-8,11,14-15H2,1H3.
What are the key properties of 1-decoxy-3H-2,1-benzoxaborole?
1-decoxy-3H-2,1-benzoxaborole has a molecular weight of 274.21 g/mol, XLogP of 4.07, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decoxy-3H-2,1-benzoxaborole is sourced from PubChem (CID 142602018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).