cerium(3+);tris(2-ethoxyhexanoate)

C24H45CeO9 — CID 22559432

IUPACcerium(3+);tris(2-ethoxyhexanoate)
SMILESCCCCC(OCC)C(=O)[O-].CCCCC(OCC)C(=O)[O-].CCCCC(OCC)C(=O)[O-].[Ce+3]
InChIInChI=1S/3C8H16O3.Ce/c3*1-3-5-6-7(8(9)10)11-4-2;/h3*7H,3-6H2,1-2H3,(H,9,10);/q;;;+3/p-3
InChIKeyVCYZVYPATLOFFJ-UHFFFAOYSA-K
MW617.73 g/mol
LogP0.99
Rot. Bonds18

About cerium(3+);tris(2-ethoxyhexanoate)

cerium(3+);tris(2-ethoxyhexanoate) (PubChem CID 22559432) has the molecular formula C24H45CeO9 and a molecular weight of 617.73 g/mol. Its IUPAC name is cerium(3+);tris(2-ethoxyhexanoate).

Molecular Properties

Compound Namecerium(3+);tris(2-ethoxyhexanoate)
PubChem CID22559432
Molecular FormulaC24H45CeO9
Molecular Weight617.73 g/mol
Exact Mass617.21
IUPAC Namecerium(3+);tris(2-ethoxyhexanoate)
SMILESCCCCC(OCC)C(=O)[O-].CCCCC(OCC)C(=O)[O-].CCCCC(OCC)C(=O)[O-].[Ce+3]
InChIInChI=1S/3C8H16O3.Ce/c3*1-3-5-6-7(8(9)10)11-4-2;/h3*7H,3-6H2,1-2H3,(H,9,10);/q;;;+3/p-3
InChIKeyVCYZVYPATLOFFJ-UHFFFAOYSA-K
XLogP0.99
TPSA148.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.73
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

diazanium;2-butyl-5-ethoxyhexanedioate
CID 156787256
4-ethoxyoctan-3-one
CID 83226323
2-[2-(2-methoxyethoxy)ethoxy]hexanoate
CID 18318667
2-ethoxybutanoate
CID 21321797
2-ethoxyicosanoic acid
CID 86106777
(2R)-2-hydroperoxyoctadecanoate
CID 146170934
3-ethoxyundecan-2-one
CID 10262699
tetrakis(2-butoxy-16-methylheptadecanoate);zirconium(4+)
CID 160561053
2-ethoxy-1-silylundecan-1-one
CID 174059863
2-ethoxyoctanamide
CID 174492663
2-ethylhexanoate;tin(2+)
CID 23616604
tetrakis(2-ethylhexanoate);thorium(4+)
CID 175390088

Frequently Asked Questions

What is the IUPAC name of cerium(3+);tris(2-ethoxyhexanoate)?
The IUPAC name of cerium(3+);tris(2-ethoxyhexanoate) (CID 22559432) is cerium(3+);tris(2-ethoxyhexanoate).
What is the SMILES notation for cerium(3+);tris(2-ethoxyhexanoate)?
The canonical SMILES for cerium(3+);tris(2-ethoxyhexanoate) is CCCCC(OCC)C(=O)[O-].CCCCC(OCC)C(=O)[O-].CCCCC(OCC)C(=O)[O-].[Ce+3].
What is the InChIKey of cerium(3+);tris(2-ethoxyhexanoate)?
The InChIKey is VCYZVYPATLOFFJ-UHFFFAOYSA-K. The full InChI is InChI=1S/3C8H16O3.Ce/c3*1-3-5-6-7(8(9)10)11-4-2;/h3*7H,3-6H2,1-2H3,(H,9,10);/q;;;+3/p-3.
What are the key properties of cerium(3+);tris(2-ethoxyhexanoate)?
cerium(3+);tris(2-ethoxyhexanoate) has a molecular weight of 617.73 g/mol, XLogP of 0.99, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cerium(3+);tris(2-ethoxyhexanoate) is sourced from PubChem (CID 22559432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).