2-[(E)-pent-1-enyl]-1,3,2-benzodioxaborole

C11H13BO2 — CID 5326087

IUPAC2-[(E)-pent-1-enyl]-1,3,2-benzodioxaborole
SMILESCCC/C=C/B1Oc2ccccc2O1
InChIInChI=1S/C11H13BO2/c1-2-3-6-9-12-13-10-7-4-5-8-11(10)14-12/h4-9H,2-3H2,1H3/b9-6+
InChIKeyQVMPTJREUYDXBG-RMKNXTFCSA-N
MW188.04 g/mol
LogP2.84
Rot. Bonds3

About 2-[(E)-pent-1-enyl]-1,3,2-benzodioxaborole

2-[(E)-pent-1-enyl]-1,3,2-benzodioxaborole (PubChem CID 5326087) has the molecular formula C11H13BO2 and a molecular weight of 188.04 g/mol. Its IUPAC name is 2-[(E)-pent-1-enyl]-1,3,2-benzodioxaborole.

Molecular Properties

Compound Name2-[(E)-pent-1-enyl]-1,3,2-benzodioxaborole
PubChem CID5326087
Molecular FormulaC11H13BO2
Molecular Weight188.04 g/mol
Exact Mass188.10
IUPAC Name2-[(E)-pent-1-enyl]-1,3,2-benzodioxaborole
SMILESCCC/C=C/B1Oc2ccccc2O1
InChIInChI=1S/C11H13BO2/c1-2-3-6-9-12-13-10-7-4-5-8-11(10)14-12/h4-9H,2-3H2,1H3/b9-6+
InChIKeyQVMPTJREUYDXBG-RMKNXTFCSA-N
XLogP2.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.04
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[(E)-pent-1-enyl]-1,3,2-benzodioxaborole?
The IUPAC name of 2-[(E)-pent-1-enyl]-1,3,2-benzodioxaborole (CID 5326087) is 2-[(E)-pent-1-enyl]-1,3,2-benzodioxaborole.
What is the SMILES notation for 2-[(E)-pent-1-enyl]-1,3,2-benzodioxaborole?
The canonical SMILES for 2-[(E)-pent-1-enyl]-1,3,2-benzodioxaborole is CCC/C=C/B1Oc2ccccc2O1.
What is the InChIKey of 2-[(E)-pent-1-enyl]-1,3,2-benzodioxaborole?
The InChIKey is QVMPTJREUYDXBG-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H13BO2/c1-2-3-6-9-12-13-10-7-4-5-8-11(10)14-12/h4-9H,2-3H2,1H3/b9-6+.
What are the key properties of 2-[(E)-pent-1-enyl]-1,3,2-benzodioxaborole?
2-[(E)-pent-1-enyl]-1,3,2-benzodioxaborole has a molecular weight of 188.04 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-pent-1-enyl]-1,3,2-benzodioxaborole is sourced from PubChem (CID 5326087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).