oct-1-yne;trichlorotitanium(1+)

C8H13Cl3Ti — CID 134995198

IUPACoct-1-yne;trichlorotitanium(1+)
SMILESCl[Ti+](Cl)Cl.[C-]#CCCCCCC
InChIInChI=1S/C8H13.3ClH.Ti/c1-3-5-7-8-6-4-2;;;;/h3,5-8H2,1H3;3*1H;/q-1;;;;+4/p-3
InChIKeyVZAGJGRZZJCQHJ-UHFFFAOYSA-K
MW263.42 g/mol
LogP4.61
Rot. Bonds4

About oct-1-yne;trichlorotitanium(1+)

oct-1-yne;trichlorotitanium(1+) (PubChem CID 134995198) has the molecular formula C8H13Cl3Ti and a molecular weight of 263.42 g/mol. Its IUPAC name is oct-1-yne;trichlorotitanium(1+).

Molecular Properties

Compound Nameoct-1-yne;trichlorotitanium(1+)
PubChem CID134995198
Molecular FormulaC8H13Cl3Ti
Molecular Weight263.42 g/mol
Exact Mass261.96
IUPAC Nameoct-1-yne;trichlorotitanium(1+)
SMILESCl[Ti+](Cl)Cl.[C-]#CCCCCCC
InChIInChI=1S/C8H13.3ClH.Ti/c1-3-5-7-8-6-4-2;;;;/h3,5-8H2,1H3;3*1H;/q-1;;;;+4/p-3
InChIKeyVZAGJGRZZJCQHJ-UHFFFAOYSA-K
XLogP4.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.42
LogP ≤ 54.61
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

sodium oct-1-yne
CID 12517559
magnesium;ethene;non-1-yne;hydrochloride
CID 88652813
zinc;hex-1-yne;chloride
CID 171374653
lithium;zinc;ethane;hex-1-yne
CID 135056650
henicos-8-yne
CID 22224321
(1,2,3,4,5,6,7,8,9,10,11,12-13C12)dodecane
CID 71309250
dodecane;pentadecane
CID 162065772
hexadecane;pentadecane
CID 159687875
dooctacontane
CID 522649
dohexacontane
CID 522644
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782

Frequently Asked Questions

What is the IUPAC name of oct-1-yne;trichlorotitanium(1+)?
The IUPAC name of oct-1-yne;trichlorotitanium(1+) (CID 134995198) is oct-1-yne;trichlorotitanium(1+).
What is the SMILES notation for oct-1-yne;trichlorotitanium(1+)?
The canonical SMILES for oct-1-yne;trichlorotitanium(1+) is Cl[Ti+](Cl)Cl.[C-]#CCCCCCC.
What is the InChIKey of oct-1-yne;trichlorotitanium(1+)?
The InChIKey is VZAGJGRZZJCQHJ-UHFFFAOYSA-K. The full InChI is InChI=1S/C8H13.3ClH.Ti/c1-3-5-7-8-6-4-2;;;;/h3,5-8H2,1H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of oct-1-yne;trichlorotitanium(1+)?
oct-1-yne;trichlorotitanium(1+) has a molecular weight of 263.42 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for oct-1-yne;trichlorotitanium(1+) is sourced from PubChem (CID 134995198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).