chlorozinc(1+);2-ethynyl-1,3,3-trimethylcyclohexene

C11H15ClZn — CID 135085798

IUPACchlorozinc(1+);2-ethynyl-1,3,3-trimethylcyclohexene
SMILESCl[Zn+].[C-]#CC1=C(C)CCCC1(C)C
InChIInChI=1S/C11H15.ClH.Zn/c1-5-10-9(2)7-6-8-11(10,3)4;;/h6-8H2,2-4H3;1H;/q-1;;+2/p-1
InChIKeyFPDYSZPMAPBBKB-UHFFFAOYSA-M
MW248.08 g/mol
LogP3.79
Rot. Bonds

About chlorozinc(1+);2-ethynyl-1,3,3-trimethylcyclohexene

chlorozinc(1+);2-ethynyl-1,3,3-trimethylcyclohexene (PubChem CID 135085798) has the molecular formula C11H15ClZn and a molecular weight of 248.08 g/mol. Its IUPAC name is chlorozinc(1+);2-ethynyl-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Namechlorozinc(1+);2-ethynyl-1,3,3-trimethylcyclohexene
PubChem CID135085798
Molecular FormulaC11H15ClZn
Molecular Weight248.08 g/mol
Exact Mass246.02
IUPAC Namechlorozinc(1+);2-ethynyl-1,3,3-trimethylcyclohexene
SMILESCl[Zn+].[C-]#CC1=C(C)CCCC1(C)C
InChIInChI=1S/C11H15.ClH.Zn/c1-5-10-9(2)7-6-8-11(10,3)4;;/h6-8H2,2-4H3;1H;/q-1;;+2/p-1
InChIKeyFPDYSZPMAPBBKB-UHFFFAOYSA-M
XLogP3.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.08
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 chlorozinc(1+);2-ethynyl-1,3,3-trimethylcyclohexene?
The IUPAC name of chlorozinc(1+);2-ethynyl-1,3,3-trimethylcyclohexene (CID 135085798) is chlorozinc(1+);2-ethynyl-1,3,3-trimethylcyclohexene.
What is the SMILES notation for chlorozinc(1+);2-ethynyl-1,3,3-trimethylcyclohexene?
The canonical SMILES for chlorozinc(1+);2-ethynyl-1,3,3-trimethylcyclohexene is Cl[Zn+].[C-]#CC1=C(C)CCCC1(C)C.
What is the InChIKey of chlorozinc(1+);2-ethynyl-1,3,3-trimethylcyclohexene?
The InChIKey is FPDYSZPMAPBBKB-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H15.ClH.Zn/c1-5-10-9(2)7-6-8-11(10,3)4;;/h6-8H2,2-4H3;1H;/q-1;;+2/p-1.
What are the key properties of chlorozinc(1+);2-ethynyl-1,3,3-trimethylcyclohexene?
chlorozinc(1+);2-ethynyl-1,3,3-trimethylcyclohexene has a molecular weight of 248.08 g/mol, XLogP of 3.79, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for chlorozinc(1+);2-ethynyl-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 135085798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).