lithium;hexyl benzoate;iodozinc(1+);chloride

C13H17ClILiO2Zn — CID 24999073

IUPAClithium;hexyl benzoate;iodozinc(1+);chloride
SMILES[CH2-]CCCCCOC(=O)c1ccccc1.[Cl-].[Li+].[Zn+]I
InChIInChI=1S/C13H17O2.ClH.HI.Li.Zn/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12;;;;/h5-7,9-10H,1-4,8,11H2;2*1H;;/q-1;;;+1;+2/p-2
InChIKeyCGQCANNWDIHVAL-UHFFFAOYSA-L
MW439.97 g/mol
LogP-1.87
Rot. Bonds6

About lithium;hexyl benzoate;iodozinc(1+);chloride

lithium;hexyl benzoate;iodozinc(1+);chloride (PubChem CID 24999073) has the molecular formula C13H17ClILiO2Zn and a molecular weight of 439.97 g/mol. Its IUPAC name is lithium;hexyl benzoate;iodozinc(1+);chloride.

Molecular Properties

Compound Namelithium;hexyl benzoate;iodozinc(1+);chloride
PubChem CID24999073
Molecular FormulaC13H17ClILiO2Zn
Molecular Weight439.97 g/mol
Exact Mass437.94
IUPAC Namelithium;hexyl benzoate;iodozinc(1+);chloride
SMILES[CH2-]CCCCCOC(=O)c1ccccc1.[Cl-].[Li+].[Zn+]I
InChIInChI=1S/C13H17O2.ClH.HI.Li.Zn/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12;;;;/h5-7,9-10H,1-4,8,11H2;2*1H;;/q-1;;;+1;+2/p-2
InChIKeyCGQCANNWDIHVAL-UHFFFAOYSA-L
XLogP-1.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.97
LogP ≤ 5-1.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate
CID 139725792
12-chlorododecyl benzoate
CID 89400525
hexyl benzoate
CID 23235
CID 172820816
CID 172820816
butyl benzoate;hexyl benzoate
CID 22163024
CID 162308343
CID 162308343
5-methylsulfonyloxypentyl benzoate
CID 71445685
potassium;hexadecyl benzoate;hydride
CID 174392583
8-(trifluoromethylsulfonyloxy)octyl benzoate
CID 101111021
methanol;pentyl benzoate
CID 175222419
5-oxopentyl benzoate
CID 569875
11-(methylamino)undecyl benzoate
CID 177292547

Frequently Asked Questions

What is the IUPAC name of lithium;hexyl benzoate;iodozinc(1+);chloride?
The IUPAC name of lithium;hexyl benzoate;iodozinc(1+);chloride (CID 24999073) is lithium;hexyl benzoate;iodozinc(1+);chloride.
What is the SMILES notation for lithium;hexyl benzoate;iodozinc(1+);chloride?
The canonical SMILES for lithium;hexyl benzoate;iodozinc(1+);chloride is [CH2-]CCCCCOC(=O)c1ccccc1.[Cl-].[Li+].[Zn+]I.
What is the InChIKey of lithium;hexyl benzoate;iodozinc(1+);chloride?
The InChIKey is CGQCANNWDIHVAL-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H17O2.ClH.HI.Li.Zn/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12;;;;/h5-7,9-10H,1-4,8,11H2;2*1H;;/q-1;;;+1;+2/p-2.
What are the key properties of lithium;hexyl benzoate;iodozinc(1+);chloride?
lithium;hexyl benzoate;iodozinc(1+);chloride has a molecular weight of 439.97 g/mol, XLogP of -1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;hexyl benzoate;iodozinc(1+);chloride is sourced from PubChem (CID 24999073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).