2-hexyl-1,3,2-benzodioxaborole

C12H17BO2 — CID 11009027

IUPAC2-hexyl-1,3,2-benzodioxaborole
SMILESCCCCCCB1Oc2ccccc2O1
InChIInChI=1S/C12H17BO2/c1-2-3-4-7-10-13-14-11-8-5-6-9-12(11)15-13/h5-6,8-9H,2-4,7,10H2,1H3
InChIKeyLGMGRSBSHZFYNP-UHFFFAOYSA-N
MW204.08 g/mol
LogP3.53
Rot. Bonds5

About 2-hexyl-1,3,2-benzodioxaborole

2-hexyl-1,3,2-benzodioxaborole (PubChem CID 11009027) has the molecular formula C12H17BO2 and a molecular weight of 204.08 g/mol. Its IUPAC name is 2-hexyl-1,3,2-benzodioxaborole.

Molecular Properties

Compound Name2-hexyl-1,3,2-benzodioxaborole
PubChem CID11009027
Molecular FormulaC12H17BO2
Molecular Weight204.08 g/mol
Exact Mass204.13
IUPAC Name2-hexyl-1,3,2-benzodioxaborole
SMILESCCCCCCB1Oc2ccccc2O1
InChIInChI=1S/C12H17BO2/c1-2-3-4-7-10-13-14-11-8-5-6-9-12(11)15-13/h5-6,8-9H,2-4,7,10H2,1H3
InChIKeyLGMGRSBSHZFYNP-UHFFFAOYSA-N
XLogP3.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.08
LogP ≤ 53.53
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 2-hexyl-1,3,2-benzodioxaborole?
The IUPAC name of 2-hexyl-1,3,2-benzodioxaborole (CID 11009027) is 2-hexyl-1,3,2-benzodioxaborole.
What is the SMILES notation for 2-hexyl-1,3,2-benzodioxaborole?
The canonical SMILES for 2-hexyl-1,3,2-benzodioxaborole is CCCCCCB1Oc2ccccc2O1.
What is the InChIKey of 2-hexyl-1,3,2-benzodioxaborole?
The InChIKey is LGMGRSBSHZFYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BO2/c1-2-3-4-7-10-13-14-11-8-5-6-9-12(11)15-13/h5-6,8-9H,2-4,7,10H2,1H3.
What are the key properties of 2-hexyl-1,3,2-benzodioxaborole?
2-hexyl-1,3,2-benzodioxaborole has a molecular weight of 204.08 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-1,3,2-benzodioxaborole is sourced from PubChem (CID 11009027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).