hexadecakis(3,3-dimethylbutanoate);tetrakis(hafnium(4+))

C96H176Hf4O32 — CID 139142532

IUPAChexadecakis(3,3-dimethylbutanoate);tetrakis(hafnium(4+))
SMILESCC(C)(C)CC(=O)[O-].CC(C)(C)CC(=O)[O-].CC(C)(C)CC(=O)[O-].CC(C)(C)CC(=O)[O-].CC(C)(C)CC(=O)[O-].CC(C)(C)CC(=O)[O-].CC(C)(C)CC(=O)[O-].CC(C)(C)CC(=O)[O-].CC(C)(C)CC(=O)[O-].CC(C)(C)CC(=O)[O-].CC(C)(C)CC(=O)[O-].CC(C)(C)CC(=O)[O-].CC(C)(C)CC(=O)[O-].CC(C)(C)CC(=O)[O-].CC(C)(C)CC(=O)[O-].CC(C)(C)CC(=O)[O-].[Hf+4].[Hf+4].[Hf+4].[Hf+4]
InChIInChI=1S/16C6H12O2.4Hf/c16*1-6(2,3)4-5(7)8;;;;/h16*4H2,1-3H3,(H,7,8);;;;/q;;;;;;;;;;;;;;;;4*+4/p-16
InChIKeyPMYYAHMSWIFEDW-UHFFFAOYSA-A
MW2556.39 g/mol
LogP2.75
Rot. Bonds16

About hexadecakis(3,3-dimethylbutanoate);tetrakis(hafnium(4+))

hexadecakis(3,3-dimethylbutanoate);tetrakis(hafnium(4+)) (PubChem CID 139142532) has the molecular formula C96H176Hf4O32 and a molecular weight of 2556.39 g/mol. Its IUPAC name is hexadecakis(3,3-dimethylbutanoate);tetrakis(hafnium(4+)).

Molecular Properties

Compound Namehexadecakis(3,3-dimethylbutanoate);tetrakis(hafnium(4+))
PubChem CID139142532
Molecular FormulaC96H176Hf4O32
Molecular Weight2556.39 g/mol
Exact Mass2561.00
IUPAC Namehexadecakis(3,3-dimethylbutanoate);tetrakis(hafnium(4+))
SMILESCC(C)(C)CC(=O)[O-].CC(C)(C)CC(=O)[O-].CC(C)(C)CC(=O)[O-].CC(C)(C)CC(=O)[O-].CC(C)(C)CC(=O)[O-].CC(C)(C)CC(=O)[O-].CC(C)(C)CC(=O)[O-].CC(C)(C)CC(=O)[O-].CC(C)(C)CC(=O)[O-].CC(C)(C)CC(=O)[O-].CC(C)(C)CC(=O)[O-].CC(C)(C)CC(=O)[O-].CC(C)(C)CC(=O)[O-].CC(C)(C)CC(=O)[O-].CC(C)(C)CC(=O)[O-].CC(C)(C)CC(=O)[O-].[Hf+4].[Hf+4].[Hf+4].[Hf+4]
InChIInChI=1S/16C6H12O2.4Hf/c16*1-6(2,3)4-5(7)8;;;;/h16*4H2,1-3H3,(H,7,8);;;;/q;;;;;;;;;;;;;;;;4*+4/p-16
InChIKeyPMYYAHMSWIFEDW-UHFFFAOYSA-A
XLogP2.75
TPSA642.08 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds16
Heavy Atoms132
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002556.39
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

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Related Compounds

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CID 7015722
disilver;2-hydroxy-2-methylbutanedioate
CID 23440528
2,2-bis(2,4,4-trimethylpentan-2-yl)butanedioate
CID 18986971
3,3-difluorobutanoate;fluoromethane;hydron;methane
CID 159265772
3-(carboxylatomethyl)-3-hydroxypentanedioate
CID 3381253
tris(6,6-dimethyl-2,4-dioxoheptanoate);indium(3+)
CID 174999023
3,3-dimethylbutanoic acid;yttrium
CID 59798482
3,3-dimethyl-1-silylbutan-1-one
CID 154090082
bis(3,3-dimethylbutanoic acid);hydrochloride
CID 172719072
CID 159178711
CID 159178711

Frequently Asked Questions

What is the IUPAC name of hexadecakis(3,3-dimethylbutanoate);tetrakis(hafnium(4+))?
The IUPAC name of hexadecakis(3,3-dimethylbutanoate);tetrakis(hafnium(4+)) (CID 139142532) is hexadecakis(3,3-dimethylbutanoate);tetrakis(hafnium(4+)).
What is the SMILES notation for hexadecakis(3,3-dimethylbutanoate);tetrakis(hafnium(4+))?
The canonical SMILES for hexadecakis(3,3-dimethylbutanoate);tetrakis(hafnium(4+)) is CC(C)(C)CC(=O)[O-].CC(C)(C)CC(=O)[O-].CC(C)(C)CC(=O)[O-].CC(C)(C)CC(=O)[O-].CC(C)(C)CC(=O)[O-].CC(C)(C)CC(=O)[O-].CC(C)(C)CC(=O)[O-].CC(C)(C)CC(=O)[O-].CC(C)(C)CC(=O)[O-].CC(C)(C)CC(=O)[O-].CC(C)(C)CC(=O)[O-].CC(C)(C)CC(=O)[O-].CC(C)(C)CC(=O)[O-].CC(C)(C)CC(=O)[O-].CC(C)(C)CC(=O)[O-].CC(C)(C)CC(=O)[O-].[Hf+4].[Hf+4].[Hf+4].[Hf+4].
What is the InChIKey of hexadecakis(3,3-dimethylbutanoate);tetrakis(hafnium(4+))?
The InChIKey is PMYYAHMSWIFEDW-UHFFFAOYSA-A. The full InChI is InChI=1S/16C6H12O2.4Hf/c16*1-6(2,3)4-5(7)8;;;;/h16*4H2,1-3H3,(H,7,8);;;;/q;;;;;;;;;;;;;;;;4*+4/p-16.
What are the key properties of hexadecakis(3,3-dimethylbutanoate);tetrakis(hafnium(4+))?
hexadecakis(3,3-dimethylbutanoate);tetrakis(hafnium(4+)) has a molecular weight of 2556.39 g/mol, XLogP of 2.75, 16 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecakis(3,3-dimethylbutanoate);tetrakis(hafnium(4+)) is sourced from PubChem (CID 139142532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).