pentakis(4-hydroxy-4-oxobutanoate);niobium(5+)

C20H25NbO20 — CID 161140385

IUPACpentakis(4-hydroxy-4-oxobutanoate);niobium(5+)
SMILESO=C([O-])CCC(=O)O.O=C([O-])CCC(=O)O.O=C([O-])CCC(=O)O.O=C([O-])CCC(=O)O.O=C([O-])CCC(=O)O.[Nb+5]
InChIInChI=1S/5C4H6O4.Nb/c5*5-3(6)1-2-4(7)8;/h5*1-2H2,(H,5,6)(H,7,8);/q;;;;;+5/p-5
InChIKeyUNJBYQRTICMDIY-UHFFFAOYSA-I
MW678.31 g/mol
LogP-7.00
Rot. Bonds15

About pentakis(4-hydroxy-4-oxobutanoate);niobium(5+)

pentakis(4-hydroxy-4-oxobutanoate);niobium(5+) (PubChem CID 161140385) has the molecular formula C20H25NbO20 and a molecular weight of 678.31 g/mol. Its IUPAC name is pentakis(4-hydroxy-4-oxobutanoate);niobium(5+).

Molecular Properties

Compound Namepentakis(4-hydroxy-4-oxobutanoate);niobium(5+)
PubChem CID161140385
Molecular FormulaC20H25NbO20
Molecular Weight678.31 g/mol
Exact Mass678.00
IUPAC Namepentakis(4-hydroxy-4-oxobutanoate);niobium(5+)
SMILESO=C([O-])CCC(=O)O.O=C([O-])CCC(=O)O.O=C([O-])CCC(=O)O.O=C([O-])CCC(=O)O.O=C([O-])CCC(=O)O.[Nb+5]
InChIInChI=1S/5C4H6O4.Nb/c5*5-3(6)1-2-4(7)8;/h5*1-2H2,(H,5,6)(H,7,8);/q;;;;;+5/p-5
InChIKeyUNJBYQRTICMDIY-UHFFFAOYSA-I
XLogP-7.00
TPSA387.15 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.31
LogP ≤ 5-7.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

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Related Compounds

calcium bis(4-hydroxy-4-oxobutanoate)
CID 88814404
dipotassium;butanedioate;butanedioic acid;hydrate
CID 174286675
sodium;4-hydroxy-4-oxobutanoate;trichloroalumane
CID 175195215
dipotassium;4-hydroxy-4-oxobutanoate;5-hydroxy-5-oxopentanoate
CID 158109252
disodium;butanedioic acid;hexanedioate
CID 163708561
sodium;4-oxopentanoate;4-oxopentanoic acid
CID 159759335
lithium;butanedioic acid;6-hydroxy-6-oxohexanoate
CID 175049997
butanedioate;butanedioic acid;2-(dimethylazaniumyl)ethyl-dimethylazanium
CID 139059168
bis(butanedioate);osmium(4+)
CID 159559487
hexanedioate;hexanedioic acid
CID 90469810
diazanium;hexanedioate;hexanedioic acid
CID 159515789
7-hydroxy-7-oxoheptanoate
CID 5459958

Frequently Asked Questions

What is the IUPAC name of pentakis(4-hydroxy-4-oxobutanoate);niobium(5+)?
The IUPAC name of pentakis(4-hydroxy-4-oxobutanoate);niobium(5+) (CID 161140385) is pentakis(4-hydroxy-4-oxobutanoate);niobium(5+).
What is the SMILES notation for pentakis(4-hydroxy-4-oxobutanoate);niobium(5+)?
The canonical SMILES for pentakis(4-hydroxy-4-oxobutanoate);niobium(5+) is O=C([O-])CCC(=O)O.O=C([O-])CCC(=O)O.O=C([O-])CCC(=O)O.O=C([O-])CCC(=O)O.O=C([O-])CCC(=O)O.[Nb+5].
What is the InChIKey of pentakis(4-hydroxy-4-oxobutanoate);niobium(5+)?
The InChIKey is UNJBYQRTICMDIY-UHFFFAOYSA-I. The full InChI is InChI=1S/5C4H6O4.Nb/c5*5-3(6)1-2-4(7)8;/h5*1-2H2,(H,5,6)(H,7,8);/q;;;;;+5/p-5.
What are the key properties of pentakis(4-hydroxy-4-oxobutanoate);niobium(5+)?
pentakis(4-hydroxy-4-oxobutanoate);niobium(5+) has a molecular weight of 678.31 g/mol, XLogP of -7.00, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(4-hydroxy-4-oxobutanoate);niobium(5+) is sourced from PubChem (CID 161140385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).