bromozinc(1+);2-[(E)-3-methylpent-2-en-4-ynoxy]oxane

C11H15BrO2Zn — CID 135085796

IUPACbromozinc(1+);2-[(E)-3-methylpent-2-en-4-ynoxy]oxane
SMILES[C-]#C/C(C)=C/COC1CCCCO1.[Zn+]Br
InChIInChI=1S/C11H15O2.BrH.Zn/c1-3-10(2)7-9-13-11-6-4-5-8-12-11;;/h7,11H,4-6,8-9H2,2H3;1H;/q-1;;+2/p-1/b10-7+;;
InChIKeyVLJBSPACNHGRFM-WRQJSNHTSA-M
MW324.53 g/mol
LogP2.91
Rot. Bonds3

About bromozinc(1+);2-[(E)-3-methylpent-2-en-4-ynoxy]oxane

bromozinc(1+);2-[(E)-3-methylpent-2-en-4-ynoxy]oxane (PubChem CID 135085796) has the molecular formula C11H15BrO2Zn and a molecular weight of 324.53 g/mol. Its IUPAC name is bromozinc(1+);2-[(E)-3-methylpent-2-en-4-ynoxy]oxane.

Molecular Properties

Compound Namebromozinc(1+);2-[(E)-3-methylpent-2-en-4-ynoxy]oxane
PubChem CID135085796
Molecular FormulaC11H15BrO2Zn
Molecular Weight324.53 g/mol
Exact Mass321.95
IUPAC Namebromozinc(1+);2-[(E)-3-methylpent-2-en-4-ynoxy]oxane
SMILES[C-]#C/C(C)=C/COC1CCCCO1.[Zn+]Br
InChIInChI=1S/C11H15O2.BrH.Zn/c1-3-10(2)7-9-13-11-6-4-5-8-12-11;;/h7,11H,4-6,8-9H2,2H3;1H;/q-1;;+2/p-1/b10-7+;;
InChIKeyVLJBSPACNHGRFM-WRQJSNHTSA-M
XLogP2.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.53
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bromozinc(1+);2-[(E)-3-methylpent-2-en-4-ynoxy]oxane?
The IUPAC name of bromozinc(1+);2-[(E)-3-methylpent-2-en-4-ynoxy]oxane (CID 135085796) is bromozinc(1+);2-[(E)-3-methylpent-2-en-4-ynoxy]oxane.
What is the SMILES notation for bromozinc(1+);2-[(E)-3-methylpent-2-en-4-ynoxy]oxane?
The canonical SMILES for bromozinc(1+);2-[(E)-3-methylpent-2-en-4-ynoxy]oxane is [C-]#C/C(C)=C/COC1CCCCO1.[Zn+]Br.
What is the InChIKey of bromozinc(1+);2-[(E)-3-methylpent-2-en-4-ynoxy]oxane?
The InChIKey is VLJBSPACNHGRFM-WRQJSNHTSA-M. The full InChI is InChI=1S/C11H15O2.BrH.Zn/c1-3-10(2)7-9-13-11-6-4-5-8-12-11;;/h7,11H,4-6,8-9H2,2H3;1H;/q-1;;+2/p-1/b10-7+;;.
What are the key properties of bromozinc(1+);2-[(E)-3-methylpent-2-en-4-ynoxy]oxane?
bromozinc(1+);2-[(E)-3-methylpent-2-en-4-ynoxy]oxane has a molecular weight of 324.53 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromozinc(1+);2-[(E)-3-methylpent-2-en-4-ynoxy]oxane is sourced from PubChem (CID 135085796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).