trisodium;4-propan-2-ylbenzene-1,2,3-tricarboxylate

C12H9Na3O6 — CID 67715339

IUPACtrisodium;4-propan-2-ylbenzene-1,2,3-tricarboxylate
SMILESCC(C)c1ccc(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C12H12O6.3Na/c1-5(2)6-3-4-7(10(13)14)9(12(17)18)8(6)11(15)16;;;/h3-5H,1-2H3,(H,13,14)(H,15,16)(H,17,18);;;/q;3*+1/p-3
InChIKeyZXLQGZOGSFSDSR-UHFFFAOYSA-K
MW318.17 g/mol
LogP-11.09
Rot. Bonds4

About trisodium;4-propan-2-ylbenzene-1,2,3-tricarboxylate

trisodium;4-propan-2-ylbenzene-1,2,3-tricarboxylate (PubChem CID 67715339) has the molecular formula C12H9Na3O6 and a molecular weight of 318.17 g/mol. Its IUPAC name is trisodium;4-propan-2-ylbenzene-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrisodium;4-propan-2-ylbenzene-1,2,3-tricarboxylate
PubChem CID67715339
Molecular FormulaC12H9Na3O6
Molecular Weight318.17 g/mol
Exact Mass318.01
IUPAC Nametrisodium;4-propan-2-ylbenzene-1,2,3-tricarboxylate
SMILESCC(C)c1ccc(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C12H12O6.3Na/c1-5(2)6-3-4-7(10(13)14)9(12(17)18)8(6)11(15)16;;;/h3-5H,1-2H3,(H,13,14)(H,15,16)(H,17,18);;;/q;3*+1/p-3
InChIKeyZXLQGZOGSFSDSR-UHFFFAOYSA-K
XLogP-11.09
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 5-11.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tetraazanium;benzene-1,2,3,4-tetracarboxylate
CID 69282657
sodium 2-hydroxy-3,4-di(propan-2-yl)benzoate
CID 159643835
4-methyl-2-propan-2-ylbenzoate
CID 23454400
3,4-bis(6-methylheptan-3-yl)phthalate
CID 71436144
3,4-bis(2-methylpropyl)phthalate
CID 22174396
2,3-bis(prop-1-en-2-yl)terephthalate
CID 22222062
disodium;3,4-diethylphthalate
CID 140970189
tetrasodium;naphthalene-1,2,5,8-tetracarboxylate
CID 101297492
trimagnesium bis(benzene-1,2,3-tricarboxylate)
CID 67068179
benzene-1,2,3,4-tetracarboxylate;tetrakis(bis(2-methoxyethyl)azanium)
CID 67441557
disodium;3-tert-butyl-4-ethylphthalate
CID 139676080
nickel(2+);bis(3-propan-2-yl-2-propan-2-yloxybenzoate)
CID 19810778

Frequently Asked Questions

What is the IUPAC name of trisodium;4-propan-2-ylbenzene-1,2,3-tricarboxylate?
The IUPAC name of trisodium;4-propan-2-ylbenzene-1,2,3-tricarboxylate (CID 67715339) is trisodium;4-propan-2-ylbenzene-1,2,3-tricarboxylate.
What is the SMILES notation for trisodium;4-propan-2-ylbenzene-1,2,3-tricarboxylate?
The canonical SMILES for trisodium;4-propan-2-ylbenzene-1,2,3-tricarboxylate is CC(C)c1ccc(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;4-propan-2-ylbenzene-1,2,3-tricarboxylate?
The InChIKey is ZXLQGZOGSFSDSR-UHFFFAOYSA-K. The full InChI is InChI=1S/C12H12O6.3Na/c1-5(2)6-3-4-7(10(13)14)9(12(17)18)8(6)11(15)16;;;/h3-5H,1-2H3,(H,13,14)(H,15,16)(H,17,18);;;/q;3*+1/p-3.
What are the key properties of trisodium;4-propan-2-ylbenzene-1,2,3-tricarboxylate?
trisodium;4-propan-2-ylbenzene-1,2,3-tricarboxylate has a molecular weight of 318.17 g/mol, XLogP of -11.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;4-propan-2-ylbenzene-1,2,3-tricarboxylate is sourced from PubChem (CID 67715339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).