tridecan-1-one;zirconium(4+);trichloride

C13H25Cl3OZr — CID 159832602

IUPACtridecan-1-one;zirconium(4+);trichloride
SMILESCCCCCCCCCCCC[C-]=O.[Cl-].[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C13H25O.3ClH.Zr/c1-2-3-4-5-6-7-8-9-10-11-12-13-14;;;;/h2-12H2,1H3;3*1H;/q-1;;;;+4/p-3
InChIKeyOABCTSYSFKAZES-UHFFFAOYSA-K
MW394.93 g/mol
LogP-4.58
Rot. Bonds11

About tridecan-1-one;zirconium(4+);trichloride

tridecan-1-one;zirconium(4+);trichloride (PubChem CID 159832602) has the molecular formula C13H25Cl3OZr and a molecular weight of 394.93 g/mol. Its IUPAC name is tridecan-1-one;zirconium(4+);trichloride.

Molecular Properties

Compound Nametridecan-1-one;zirconium(4+);trichloride
PubChem CID159832602
Molecular FormulaC13H25Cl3OZr
Molecular Weight394.93 g/mol
Exact Mass392.00
IUPAC Nametridecan-1-one;zirconium(4+);trichloride
SMILESCCCCCCCCCCCC[C-]=O.[Cl-].[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C13H25O.3ClH.Zr/c1-2-3-4-5-6-7-8-9-10-11-12-13-14;;;;/h2-12H2,1H3;3*1H;/q-1;;;;+4/p-3
InChIKeyOABCTSYSFKAZES-UHFFFAOYSA-K
XLogP-4.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.93
LogP ≤ 5-4.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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undecane chloride
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Frequently Asked Questions

What is the IUPAC name of tridecan-1-one;zirconium(4+);trichloride?
The IUPAC name of tridecan-1-one;zirconium(4+);trichloride (CID 159832602) is tridecan-1-one;zirconium(4+);trichloride.
What is the SMILES notation for tridecan-1-one;zirconium(4+);trichloride?
The canonical SMILES for tridecan-1-one;zirconium(4+);trichloride is CCCCCCCCCCCC[C-]=O.[Cl-].[Cl-].[Cl-].[Zr+4].
What is the InChIKey of tridecan-1-one;zirconium(4+);trichloride?
The InChIKey is OABCTSYSFKAZES-UHFFFAOYSA-K. The full InChI is InChI=1S/C13H25O.3ClH.Zr/c1-2-3-4-5-6-7-8-9-10-11-12-13-14;;;;/h2-12H2,1H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of tridecan-1-one;zirconium(4+);trichloride?
tridecan-1-one;zirconium(4+);trichloride has a molecular weight of 394.93 g/mol, XLogP of -4.58, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tridecan-1-one;zirconium(4+);trichloride is sourced from PubChem (CID 159832602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).