tris(6-methylheptanoate);terbium(3+)

C24H45O6Tb — CID 175061376

IUPACtris(6-methylheptanoate);terbium(3+)
SMILESCC(C)CCCCC(=O)[O-].CC(C)CCCCC(=O)[O-].CC(C)CCCCC(=O)[O-].[Tb+3]
InChIInChI=1S/3C8H16O2.Tb/c3*1-7(2)5-3-4-6-8(9)10;/h3*7H,3-6H2,1-2H3,(H,9,10);/q;;;+3/p-3
InChIKeyJTNDIOBJPNFUBF-UHFFFAOYSA-K
MW588.54 g/mol
LogP2.86
Rot. Bonds15

About tris(6-methylheptanoate);terbium(3+)

tris(6-methylheptanoate);terbium(3+) (PubChem CID 175061376) has the molecular formula C24H45O6Tb and a molecular weight of 588.54 g/mol. Its IUPAC name is tris(6-methylheptanoate);terbium(3+).

Molecular Properties

Compound Nametris(6-methylheptanoate);terbium(3+)
PubChem CID175061376
Molecular FormulaC24H45O6Tb
Molecular Weight588.54 g/mol
Exact Mass588.25
IUPAC Nametris(6-methylheptanoate);terbium(3+)
SMILESCC(C)CCCCC(=O)[O-].CC(C)CCCCC(=O)[O-].CC(C)CCCCC(=O)[O-].[Tb+3]
InChIInChI=1S/3C8H16O2.Tb/c3*1-7(2)5-3-4-6-8(9)10;/h3*7H,3-6H2,1-2H3,(H,9,10);/q;;;+3/p-3
InChIKeyJTNDIOBJPNFUBF-UHFFFAOYSA-K
XLogP2.86
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.54
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-methylheptanoate;rubidium(1+)
CID 88757744
mercury(1+);6-methylheptanoate
CID 175025687
tetrakis(7-methyloctanoate);zirconium(4+)
CID 57346765
sodium 13-methyltetradecanoate
CID 44515571
calcium bis(16-methylheptadecanoate)
CID 6453880
sodium 5-methylhexanoate
CID 58914873
antimony(3+);decanoate;bis(6-methylheptanoate)
CID 20517200
bis(6-methylheptanoate);nickel(2+);triethylalumane
CID 175103404
4,4-dimethylpentanoate;manganese(2+);6-methylheptanoate
CID 23469993
calcium;7,7-dimethyloctanoate;7-methyloctanoate
CID 56843801
hexylazanium;16-methylheptadecanoate
CID 154824431
2-hydroxypropyl(trimethyl)azanium;8-methylnonanoate
CID 86734985

Frequently Asked Questions

What is the IUPAC name of tris(6-methylheptanoate);terbium(3+)?
The IUPAC name of tris(6-methylheptanoate);terbium(3+) (CID 175061376) is tris(6-methylheptanoate);terbium(3+).
What is the SMILES notation for tris(6-methylheptanoate);terbium(3+)?
The canonical SMILES for tris(6-methylheptanoate);terbium(3+) is CC(C)CCCCC(=O)[O-].CC(C)CCCCC(=O)[O-].CC(C)CCCCC(=O)[O-].[Tb+3].
What is the InChIKey of tris(6-methylheptanoate);terbium(3+)?
The InChIKey is JTNDIOBJPNFUBF-UHFFFAOYSA-K. The full InChI is InChI=1S/3C8H16O2.Tb/c3*1-7(2)5-3-4-6-8(9)10;/h3*7H,3-6H2,1-2H3,(H,9,10);/q;;;+3/p-3.
What are the key properties of tris(6-methylheptanoate);terbium(3+)?
tris(6-methylheptanoate);terbium(3+) has a molecular weight of 588.54 g/mol, XLogP of 2.86, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(6-methylheptanoate);terbium(3+) is sourced from PubChem (CID 175061376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).