2-[(Z)-hex-3-en-3-yl]-1,3,2-benzodioxaborole

C12H15BO2 — CID 6533912

IUPAC2-[(Z)-hex-3-en-3-yl]-1,3,2-benzodioxaborole
SMILESCC/C=C(\CC)B1Oc2ccccc2O1
InChIInChI=1S/C12H15BO2/c1-3-7-10(4-2)13-14-11-8-5-6-9-12(11)15-13/h5-9H,3-4H2,1-2H3/b10-7+
InChIKeyUESZEZBDXVOEDP-JXMROGBWSA-N
MW202.06 g/mol
LogP3.23
Rot. Bonds3

About 2-[(Z)-hex-3-en-3-yl]-1,3,2-benzodioxaborole

2-[(Z)-hex-3-en-3-yl]-1,3,2-benzodioxaborole (PubChem CID 6533912) has the molecular formula C12H15BO2 and a molecular weight of 202.06 g/mol. Its IUPAC name is 2-[(Z)-hex-3-en-3-yl]-1,3,2-benzodioxaborole.

Molecular Properties

Compound Name2-[(Z)-hex-3-en-3-yl]-1,3,2-benzodioxaborole
PubChem CID6533912
Molecular FormulaC12H15BO2
Molecular Weight202.06 g/mol
Exact Mass202.12
IUPAC Name2-[(Z)-hex-3-en-3-yl]-1,3,2-benzodioxaborole
SMILESCC/C=C(\CC)B1Oc2ccccc2O1
InChIInChI=1S/C12H15BO2/c1-3-7-10(4-2)13-14-11-8-5-6-9-12(11)15-13/h5-9H,3-4H2,1-2H3/b10-7+
InChIKeyUESZEZBDXVOEDP-JXMROGBWSA-N
XLogP3.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-hex-3-en-3-yl]-1,3,2-benzodioxaborole?
The IUPAC name of 2-[(Z)-hex-3-en-3-yl]-1,3,2-benzodioxaborole (CID 6533912) is 2-[(Z)-hex-3-en-3-yl]-1,3,2-benzodioxaborole.
What is the SMILES notation for 2-[(Z)-hex-3-en-3-yl]-1,3,2-benzodioxaborole?
The canonical SMILES for 2-[(Z)-hex-3-en-3-yl]-1,3,2-benzodioxaborole is CC/C=C(\CC)B1Oc2ccccc2O1.
What is the InChIKey of 2-[(Z)-hex-3-en-3-yl]-1,3,2-benzodioxaborole?
The InChIKey is UESZEZBDXVOEDP-JXMROGBWSA-N. The full InChI is InChI=1S/C12H15BO2/c1-3-7-10(4-2)13-14-11-8-5-6-9-12(11)15-13/h5-9H,3-4H2,1-2H3/b10-7+.
What are the key properties of 2-[(Z)-hex-3-en-3-yl]-1,3,2-benzodioxaborole?
2-[(Z)-hex-3-en-3-yl]-1,3,2-benzodioxaborole has a molecular weight of 202.06 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-hex-3-en-3-yl]-1,3,2-benzodioxaborole is sourced from PubChem (CID 6533912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).