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

C12H15BO2 — CID 642697

IUPAC2-[(E)-hex-1-enyl]-1,3,2-benzodioxaborole
SMILESCCCC/C=C/B1Oc2ccccc2O1
InChIInChI=1S/C12H15BO2/c1-2-3-4-7-10-13-14-11-8-5-6-9-12(11)15-13/h5-10H,2-4H2,1H3/b10-7+
InChIKeyDHQKMVVXEPUFLV-JXMROGBWSA-N
MW202.06 g/mol
LogP3.23
Rot. Bonds4

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

2-[(E)-hex-1-enyl]-1,3,2-benzodioxaborole (PubChem CID 642697) has the molecular formula C12H15BO2 and a molecular weight of 202.06 g/mol. Its IUPAC name is 2-[(E)-hex-1-enyl]-1,3,2-benzodioxaborole.

Molecular Properties

Compound Name2-[(E)-hex-1-enyl]-1,3,2-benzodioxaborole
PubChem CID642697
Molecular FormulaC12H15BO2
Molecular Weight202.06 g/mol
Exact Mass202.12
IUPAC Name2-[(E)-hex-1-enyl]-1,3,2-benzodioxaborole
SMILESCCCC/C=C/B1Oc2ccccc2O1
InChIInChI=1S/C12H15BO2/c1-2-3-4-7-10-13-14-11-8-5-6-9-12(11)15-13/h5-10H,2-4H2,1H3/b10-7+
InChIKeyDHQKMVVXEPUFLV-JXMROGBWSA-N
XLogP3.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.06
LogP ≤ 53.23
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-[(E)-hex-1-enyl]-1,3,2-benzodioxaborole?
The IUPAC name of 2-[(E)-hex-1-enyl]-1,3,2-benzodioxaborole (CID 642697) is 2-[(E)-hex-1-enyl]-1,3,2-benzodioxaborole.
What is the SMILES notation for 2-[(E)-hex-1-enyl]-1,3,2-benzodioxaborole?
The canonical SMILES for 2-[(E)-hex-1-enyl]-1,3,2-benzodioxaborole is CCCC/C=C/B1Oc2ccccc2O1.
What is the InChIKey of 2-[(E)-hex-1-enyl]-1,3,2-benzodioxaborole?
The InChIKey is DHQKMVVXEPUFLV-JXMROGBWSA-N. The full InChI is InChI=1S/C12H15BO2/c1-2-3-4-7-10-13-14-11-8-5-6-9-12(11)15-13/h5-10H,2-4H2,1H3/b10-7+.
What are the key properties of 2-[(E)-hex-1-enyl]-1,3,2-benzodioxaborole?
2-[(E)-hex-1-enyl]-1,3,2-benzodioxaborole has a molecular weight of 202.06 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-hex-1-enyl]-1,3,2-benzodioxaborole is sourced from PubChem (CID 642697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).