aluminum;(2-methyl-2-phenylpropyl) acetate;trichloride

C12H16AlCl3O2 — CID 68741763

IUPACaluminum;(2-methyl-2-phenylpropyl) acetate;trichloride
SMILESCC(=O)OCC(C)(C)c1ccccc1.[Al+3].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C12H16O2.Al.3ClH/c1-10(13)14-9-12(2,3)11-7-5-4-6-8-11;;;;/h4-8H,9H2,1-3H3;;3*1H/q;+3;;;/p-3
InChIKeyPSDXKSNEVCEQDK-UHFFFAOYSA-K
MW325.60 g/mol
LogP-6.84
Rot. Bonds3

About aluminum;(2-methyl-2-phenylpropyl) acetate;trichloride

aluminum;(2-methyl-2-phenylpropyl) acetate;trichloride (PubChem CID 68741763) has the molecular formula C12H16AlCl3O2 and a molecular weight of 325.60 g/mol. Its IUPAC name is aluminum;(2-methyl-2-phenylpropyl) acetate;trichloride.

Molecular Properties

Compound Namealuminum;(2-methyl-2-phenylpropyl) acetate;trichloride
PubChem CID68741763
Molecular FormulaC12H16AlCl3O2
Molecular Weight325.60 g/mol
Exact Mass324.00
IUPAC Namealuminum;(2-methyl-2-phenylpropyl) acetate;trichloride
SMILESCC(=O)OCC(C)(C)c1ccccc1.[Al+3].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C12H16O2.Al.3ClH/c1-10(13)14-9-12(2,3)11-7-5-4-6-8-11;;;;/h4-8H,9H2,1-3H3;;3*1H/q;+3;;;/p-3
InChIKeyPSDXKSNEVCEQDK-UHFFFAOYSA-K
XLogP-6.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.60
LogP ≤ 5-6.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-methyl-2-phenylpropyl) hydrogen carbonate
CID 150979314
[2-(4-hydroxyphenyl)-2-methylpropyl] acetate
CID 139774569
(2-methyl-2-phenylpropyl) prop-2-enoate
CID 141318899
[2-methyl-2-(2-methylphenyl)propyl] acetate
CID 166865476
(2-methyl-2-phenylpropyl) hydrogen selenate
CID 174978550
(2-methyl-2-phenylpropyl) 3-methylbenzoate
CID 175010549
[3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] acetate
CID 141073730
methyl 2-amino-2,4-dimethyl-4-phenylpentanoate
CID 14899524
λ2-stannane;(2-methyl-2-phenylpropyl) 5-bromofuran-2-carboxylate
CID 175022019
[(E,2R)-2-hydroxy-2-phenylhex-4-enyl] acetate
CID 10933409
(2-methyl-1-phosphorosooxypropan-2-yl)benzene
CID 175140149
[(2R)-2-benzyl-3-hydroxy-2-methylpropyl] acetate
CID 101384637

Frequently Asked Questions

What is the IUPAC name of aluminum;(2-methyl-2-phenylpropyl) acetate;trichloride?
The IUPAC name of aluminum;(2-methyl-2-phenylpropyl) acetate;trichloride (CID 68741763) is aluminum;(2-methyl-2-phenylpropyl) acetate;trichloride.
What is the SMILES notation for aluminum;(2-methyl-2-phenylpropyl) acetate;trichloride?
The canonical SMILES for aluminum;(2-methyl-2-phenylpropyl) acetate;trichloride is CC(=O)OCC(C)(C)c1ccccc1.[Al+3].[Cl-].[Cl-].[Cl-].
What is the InChIKey of aluminum;(2-methyl-2-phenylpropyl) acetate;trichloride?
The InChIKey is PSDXKSNEVCEQDK-UHFFFAOYSA-K. The full InChI is InChI=1S/C12H16O2.Al.3ClH/c1-10(13)14-9-12(2,3)11-7-5-4-6-8-11;;;;/h4-8H,9H2,1-3H3;;3*1H/q;+3;;;/p-3.
What are the key properties of aluminum;(2-methyl-2-phenylpropyl) acetate;trichloride?
aluminum;(2-methyl-2-phenylpropyl) acetate;trichloride has a molecular weight of 325.60 g/mol, XLogP of -6.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;(2-methyl-2-phenylpropyl) acetate;trichloride is sourced from PubChem (CID 68741763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).