tripotassium;5-acetylbenzene-1,2,4-tricarboxylate;ethane

C13H11K3O7 — CID 176556714

IUPACtripotassium;5-acetylbenzene-1,2,4-tricarboxylate;ethane
SMILESCC.CC(=O)c1cc(C(=O)[O-])c(C(=O)[O-])cc1C(=O)[O-].[K+].[K+].[K+]
InChIInChI=1S/C11H8O7.C2H6.3K/c1-4(12)5-2-7(10(15)16)8(11(17)18)3-6(5)9(13)14;1-2;;;/h2-3H,1H3,(H,13,14)(H,15,16)(H,17,18);1-2H3;;;/q;;3*+1/p-3
InChIKeyXMIQEDFBOJPXNC-UHFFFAOYSA-K
MW396.52 g/mol
LogP-10.98
Rot. Bonds4

About tripotassium;5-acetylbenzene-1,2,4-tricarboxylate;ethane

tripotassium;5-acetylbenzene-1,2,4-tricarboxylate;ethane (PubChem CID 176556714) has the molecular formula C13H11K3O7 and a molecular weight of 396.52 g/mol. Its IUPAC name is tripotassium;5-acetylbenzene-1,2,4-tricarboxylate;ethane.

Molecular Properties

Compound Nametripotassium;5-acetylbenzene-1,2,4-tricarboxylate;ethane
PubChem CID176556714
Molecular FormulaC13H11K3O7
Molecular Weight396.52 g/mol
Exact Mass395.94
IUPAC Nametripotassium;5-acetylbenzene-1,2,4-tricarboxylate;ethane
SMILESCC.CC(=O)c1cc(C(=O)[O-])c(C(=O)[O-])cc1C(=O)[O-].[K+].[K+].[K+]
InChIInChI=1S/C11H8O7.C2H6.3K/c1-4(12)5-2-7(10(15)16)8(11(17)18)3-6(5)9(13)14;1-2;;;/h2-3H,1H3,(H,13,14)(H,15,16)(H,17,18);1-2H3;;;/q;;3*+1/p-3
InChIKeyXMIQEDFBOJPXNC-UHFFFAOYSA-K
XLogP-10.98
TPSA137.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 5-10.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tetraazanium;benzene-1,2,4,5-tetracarboxylate;dihydrate
CID 139073121
potassium;3-acetyl-2-hydroxybenzoate;dihydrate
CID 67923270
dipotassium;4-methylphthalate
CID 140576906
sodium 2,4,5-tricarboxybenzoate
CID 100958061
1-(3-acetylnaphthalen-2-yl)ethanone
CID 13300196
bis(4,5-dicarboxyphthalate);zinc;tetrahydroxide
CID 5246120
4,6-dioxidobenzene-1,3-dicarboxylate
CID 140752440
calcium naphthalene-2,3-dicarboxylate
CID 101297436
bis(benzene-1,2,4,5-tetracarboxylate);tetrakis(piperazine-1,4-diium);dodecahydrate
CID 139074442
potassium 2-hydroxy-5-methylbenzoate
CID 67847974
2-acetyl-5-[bis(propan-2-yloxysilylmethyl)carbamoyl]benzoate
CID 158418728
4-fluorophthalate
CID 36688510

Frequently Asked Questions

What is the IUPAC name of tripotassium;5-acetylbenzene-1,2,4-tricarboxylate;ethane?
The IUPAC name of tripotassium;5-acetylbenzene-1,2,4-tricarboxylate;ethane (CID 176556714) is tripotassium;5-acetylbenzene-1,2,4-tricarboxylate;ethane.
What is the SMILES notation for tripotassium;5-acetylbenzene-1,2,4-tricarboxylate;ethane?
The canonical SMILES for tripotassium;5-acetylbenzene-1,2,4-tricarboxylate;ethane is CC.CC(=O)c1cc(C(=O)[O-])c(C(=O)[O-])cc1C(=O)[O-].[K+].[K+].[K+].
What is the InChIKey of tripotassium;5-acetylbenzene-1,2,4-tricarboxylate;ethane?
The InChIKey is XMIQEDFBOJPXNC-UHFFFAOYSA-K. The full InChI is InChI=1S/C11H8O7.C2H6.3K/c1-4(12)5-2-7(10(15)16)8(11(17)18)3-6(5)9(13)14;1-2;;;/h2-3H,1H3,(H,13,14)(H,15,16)(H,17,18);1-2H3;;;/q;;3*+1/p-3.
What are the key properties of tripotassium;5-acetylbenzene-1,2,4-tricarboxylate;ethane?
tripotassium;5-acetylbenzene-1,2,4-tricarboxylate;ethane has a molecular weight of 396.52 g/mol, XLogP of -10.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tripotassium;5-acetylbenzene-1,2,4-tricarboxylate;ethane is sourced from PubChem (CID 176556714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).