zinc;hex-1-yne;chloride

C6H9ClZn — CID 171374653

IUPACzinc;hex-1-yne;chloride
SMILES[C-]#CCCCC.[Cl-].[Zn+2]
InChIInChI=1S/C6H9.ClH.Zn/c1-3-5-6-4-2;;/h3,5-6H2,1H3;1H;/q-1;;+2/p-1
InChIKeyDYPFMEGFLSLZJF-UHFFFAOYSA-M
MW181.98 g/mol
LogP-1.23
Rot. Bonds2

About zinc;hex-1-yne;chloride

zinc;hex-1-yne;chloride (PubChem CID 171374653) has the molecular formula C6H9ClZn and a molecular weight of 181.98 g/mol. Its IUPAC name is zinc;hex-1-yne;chloride.

Molecular Properties

Compound Namezinc;hex-1-yne;chloride
PubChem CID171374653
Molecular FormulaC6H9ClZn
Molecular Weight181.98 g/mol
Exact Mass179.97
IUPAC Namezinc;hex-1-yne;chloride
SMILES[C-]#CCCCC.[Cl-].[Zn+2]
InChIInChI=1S/C6H9.ClH.Zn/c1-3-5-6-4-2;;/h3,5-6H2,1H3;1H;/q-1;;+2/p-1
InChIKeyDYPFMEGFLSLZJF-UHFFFAOYSA-M
XLogP-1.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.98
LogP ≤ 5-1.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze zinc;hex-1-yne;chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

lithium;zinc;ethane;hex-1-yne
CID 135056650
sodium oct-1-yne
CID 12517559
oct-1-yne;trichlorotitanium(1+)
CID 134995198
magnesium;ethene;non-1-yne;hydrochloride
CID 88652813
pentadeca-5,10-diyne
CID 15530767
zinc pentane
CID 19065630
magnesium;butane;pent-1-yne
CID 78060788
undecane chloride
CID 19736895
calcium;pentane;dichloride
CID 174907743
hexane;titanium(3+);trichloride
CID 163599635
carbanide;hexane;tetrakis(yttrium)
CID 161096605
pentane;zirconium(2+);dichloride
CID 174388697

Frequently Asked Questions

What is the IUPAC name of zinc;hex-1-yne;chloride?
The IUPAC name of zinc;hex-1-yne;chloride (CID 171374653) is zinc;hex-1-yne;chloride.
What is the SMILES notation for zinc;hex-1-yne;chloride?
The canonical SMILES for zinc;hex-1-yne;chloride is [C-]#CCCCC.[Cl-].[Zn+2].
What is the InChIKey of zinc;hex-1-yne;chloride?
The InChIKey is DYPFMEGFLSLZJF-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H9.ClH.Zn/c1-3-5-6-4-2;;/h3,5-6H2,1H3;1H;/q-1;;+2/p-1.
What are the key properties of zinc;hex-1-yne;chloride?
zinc;hex-1-yne;chloride has a molecular weight of 181.98 g/mol, XLogP of -1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;hex-1-yne;chloride is sourced from PubChem (CID 171374653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).