tripotassium;tris(2,6-dimethylphenolate);oxolane

C28H35K3O4 — CID 139131403

IUPACtripotassium;tris(2,6-dimethylphenolate);oxolane
SMILESC1CCOC1.Cc1cccc(C)c1[O-].Cc1cccc(C)c1[O-].Cc1cccc(C)c1[O-].[K+].[K+].[K+]
InChIInChI=1S/3C8H10O.C4H8O.3K/c3*1-6-4-3-5-7(2)8(6)9;1-2-4-5-3-1;;;/h3*3-5,9H,1-2H3;1-4H2;;;/q;;;;3*+1/p-3
InChIKeyKGOPRJFTZAPHSB-UHFFFAOYSA-K
MW552.88 g/mol
LogP-4.06
Rot. Bonds

About tripotassium;tris(2,6-dimethylphenolate);oxolane

tripotassium;tris(2,6-dimethylphenolate);oxolane (PubChem CID 139131403) has the molecular formula C28H35K3O4 and a molecular weight of 552.88 g/mol. Its IUPAC name is tripotassium;tris(2,6-dimethylphenolate);oxolane.

Molecular Properties

Compound Nametripotassium;tris(2,6-dimethylphenolate);oxolane
PubChem CID139131403
Molecular FormulaC28H35K3O4
Molecular Weight552.88 g/mol
Exact Mass552.14
IUPAC Nametripotassium;tris(2,6-dimethylphenolate);oxolane
SMILESC1CCOC1.Cc1cccc(C)c1[O-].Cc1cccc(C)c1[O-].Cc1cccc(C)c1[O-].[K+].[K+].[K+]
InChIInChI=1S/3C8H10O.C4H8O.3K/c3*1-6-4-3-5-7(2)8(6)9;1-2-4-5-3-1;;;/h3*3-5,9H,1-2H3;1-4H2;;;/q;;;;3*+1/p-3
InChIKeyKGOPRJFTZAPHSB-UHFFFAOYSA-K
XLogP-4.06
TPSA78.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.88
LogP ≤ 5-4.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tripotassium;tris(2,6-dimethylphenolate);oxolane?
The IUPAC name of tripotassium;tris(2,6-dimethylphenolate);oxolane (CID 139131403) is tripotassium;tris(2,6-dimethylphenolate);oxolane.
What is the SMILES notation for tripotassium;tris(2,6-dimethylphenolate);oxolane?
The canonical SMILES for tripotassium;tris(2,6-dimethylphenolate);oxolane is C1CCOC1.Cc1cccc(C)c1[O-].Cc1cccc(C)c1[O-].Cc1cccc(C)c1[O-].[K+].[K+].[K+].
What is the InChIKey of tripotassium;tris(2,6-dimethylphenolate);oxolane?
The InChIKey is KGOPRJFTZAPHSB-UHFFFAOYSA-K. The full InChI is InChI=1S/3C8H10O.C4H8O.3K/c3*1-6-4-3-5-7(2)8(6)9;1-2-4-5-3-1;;;/h3*3-5,9H,1-2H3;1-4H2;;;/q;;;;3*+1/p-3.
What are the key properties of tripotassium;tris(2,6-dimethylphenolate);oxolane?
tripotassium;tris(2,6-dimethylphenolate);oxolane has a molecular weight of 552.88 g/mol, XLogP of -4.06, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tripotassium;tris(2,6-dimethylphenolate);oxolane is sourced from PubChem (CID 139131403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).