dichlorozirconium;3,3-dimethylbutan-1-ol;2,2-dimethylpentane;bis(2,2-dimethylpropane);ethanol

C25H60Cl2O2Zr — CID 160757315

IUPACdichlorozirconium;3,3-dimethylbutan-1-ol;2,2-dimethylpentane;bis(2,2-dimethylpropane);ethanol
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)CCO.CCCC(C)(C)C.CCO.Cl[Zr]Cl
InChIInChI=1S/C7H16.C6H14O.2C5H12.C2H6O.2ClH.Zr/c1-5-6-7(2,3)4;1-6(2,3)4-5-7;2*1-5(2,3)4;1-2-3;;;/h5-6H2,1-4H3;7H,4-5H2,1-3H3;2*1-4H3;3H,2H2,1H3;2*1H;/q;;;;;;;+2/p-2
InChIKeyVJPVMHMUTWJAKG-UHFFFAOYSA-L
MW554.88 g/mol
LogP9.73
Rot. Bonds2

About dichlorozirconium;3,3-dimethylbutan-1-ol;2,2-dimethylpentane;bis(2,2-dimethylpropane);ethanol

dichlorozirconium;3,3-dimethylbutan-1-ol;2,2-dimethylpentane;bis(2,2-dimethylpropane);ethanol (PubChem CID 160757315) has the molecular formula C25H60Cl2O2Zr and a molecular weight of 554.88 g/mol. Its IUPAC name is dichlorozirconium;3,3-dimethylbutan-1-ol;2,2-dimethylpentane;bis(2,2-dimethylpropane);ethanol.

Molecular Properties

Compound Namedichlorozirconium;3,3-dimethylbutan-1-ol;2,2-dimethylpentane;bis(2,2-dimethylpropane);ethanol
PubChem CID160757315
Molecular FormulaC25H60Cl2O2Zr
Molecular Weight554.88 g/mol
Exact Mass552.30
IUPAC Namedichlorozirconium;3,3-dimethylbutan-1-ol;2,2-dimethylpentane;bis(2,2-dimethylpropane);ethanol
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)CCO.CCCC(C)(C)C.CCO.Cl[Zr]Cl
InChIInChI=1S/C7H16.C6H14O.2C5H12.C2H6O.2ClH.Zr/c1-5-6-7(2,3)4;1-6(2,3)4-5-7;2*1-5(2,3)4;1-2-3;;;/h5-6H2,1-4H3;7H,4-5H2,1-3H3;2*1-4H3;3H,2H2,1H3;2*1H;/q;;;;;;;+2/p-2
InChIKeyVJPVMHMUTWJAKG-UHFFFAOYSA-L
XLogP9.73
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.88
LogP ≤ 59.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-dimethylbutan-1-ol;ethane
CID 155708762
2,2-dimethylpentane;2,2-dimethylpropane;ethane;methane
CID 162070166
bis(2,2-dimethylpentane);methane
CID 159859974
2,2-dimethylpentane;ethane;propane
CID 156751345
cyclohexane;2,2-dimethylpentane;ethane
CID 162252162
carbamic acid;3,3-dimethylbutan-1-ol
CID 71436896
3,3-dimethylbutanal;3,3-dimethylbutan-1-ol;molecular oxygen;hydrate
CID 161148236
ethanol;heptahydrate
CID 57434370
carbonyl dichloride;3,3-dimethylbutan-1-ol;3,3-dimethylbutyl carbonochloridate
CID 158535901
4-ethyl-7,7-dimethyloctan-4-ol
CID 59856312
4,4-dimethylpentan-1-ol;tungsten
CID 140674577
(2S)-2-aminopropanamide;2,2-dimethylpentane
CID 175210028

Frequently Asked Questions

What is the IUPAC name of dichlorozirconium;3,3-dimethylbutan-1-ol;2,2-dimethylpentane;bis(2,2-dimethylpropane);ethanol?
The IUPAC name of dichlorozirconium;3,3-dimethylbutan-1-ol;2,2-dimethylpentane;bis(2,2-dimethylpropane);ethanol (CID 160757315) is dichlorozirconium;3,3-dimethylbutan-1-ol;2,2-dimethylpentane;bis(2,2-dimethylpropane);ethanol.
What is the SMILES notation for dichlorozirconium;3,3-dimethylbutan-1-ol;2,2-dimethylpentane;bis(2,2-dimethylpropane);ethanol?
The canonical SMILES for dichlorozirconium;3,3-dimethylbutan-1-ol;2,2-dimethylpentane;bis(2,2-dimethylpropane);ethanol is CC(C)(C)C.CC(C)(C)C.CC(C)(C)CCO.CCCC(C)(C)C.CCO.Cl[Zr]Cl.
What is the InChIKey of dichlorozirconium;3,3-dimethylbutan-1-ol;2,2-dimethylpentane;bis(2,2-dimethylpropane);ethanol?
The InChIKey is VJPVMHMUTWJAKG-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H16.C6H14O.2C5H12.C2H6O.2ClH.Zr/c1-5-6-7(2,3)4;1-6(2,3)4-5-7;2*1-5(2,3)4;1-2-3;;;/h5-6H2,1-4H3;7H,4-5H2,1-3H3;2*1-4H3;3H,2H2,1H3;2*1H;/q;;;;;;;+2/p-2.
What are the key properties of dichlorozirconium;3,3-dimethylbutan-1-ol;2,2-dimethylpentane;bis(2,2-dimethylpropane);ethanol?
dichlorozirconium;3,3-dimethylbutan-1-ol;2,2-dimethylpentane;bis(2,2-dimethylpropane);ethanol has a molecular weight of 554.88 g/mol, XLogP of 9.73, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorozirconium;3,3-dimethylbutan-1-ol;2,2-dimethylpentane;bis(2,2-dimethylpropane);ethanol is sourced from PubChem (CID 160757315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).