potassium;pentasodium;butan-2-ylbenzene;4-butan-2-ylbenzoate;4-butan-2-ylbenzoic acid;tris(2,2-dimethylbutanoate);tetrakis(2,2-dimethylbutanoic acid);ethyl 2,2-dimethylbutanoate;bis(2-methylbutanoate);tris(2-methylbutanoic acid);bis(methyl 2,2-dimethylbutanoate);bis(methyl 2-methylbutanoate);propan-2-yl 2,2-dimethylbutanoate

C142H256KNa5O40 — CID 162108000

IUPACpotassium;pentasodium;butan-2-ylbenzene;4-butan-2-ylbenzoate;4-butan-2-ylbenzoic acid;tris(2,2-dimethylbutanoate);tetrakis(2,2-dimethylbutanoic acid);ethyl 2,2-dimethylbutanoate;bis(2-methylbutanoate);tris(2-methylbutanoic acid);bis(methyl 2,2-dimethylbutanoate);bis(methyl 2-methylbutanoate);propan-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC(C)C.CCC(C)(C)C(=O)[O-].CCC(C)(C)C(=O)[O-].CCC(C)(C)C(=O)[O-].CCC(C)C(=O)O.CCC(C)C(=O)O.CCC(C)C(=O)O.CCC(C)C(=O)OC.CCC(C)C(=O)OC.CCC(C)C(=O)[O-].CCC(C)C(=O)[O-].CCC(C)c1ccc(C(=O)O)cc1.CCC(C)c1ccc(C(=O)[O-])cc1.CCC(C)c1ccccc1.CCOC(=O)C(C)(C)CC.[K+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/2C11H14O2.C10H14.C9H18O2.C8H16O2.2C7H14O2.9C6H12O2.5C5H10O2.K.5Na/c2*1-3-8(2)9-4-6-10(7-5-9)11(12)13;1-3-9(2)10-7-5-4-6-8-10;1-6-9(4,5)8(10)11-7(2)3;1-5-8(3,4)7(9)10-6-2;2*1-5-7(2,3)6(8)9-4;7*1-4-6(2,3)5(7)8;2*1-4-5(2)6(7)8-3;5*1-3-4(2)5(6)7;;;;;;/h2*4-8H,3H2,1-2H3,(H,12,13);4-9H,3H2,1-2H3;7H,6H2,1-5H3;5-6H2,1-4H3;2*5H2,1-4H3;7*4H2,1-3H3,(H,7,8);2*5H,4H2,1-3H3;5*4H,3H2,1-2H3,(H,6,7);;;;;;/q;;;;;;;;;;;;;;;;;;;;;6*+1/p-6
InChIKeyZFTNPWKYYTUYQJ-UHFFFAOYSA-H
MW2757.62 g/mol
LogP9.11
Rot. Bonds46

About potassium;pentasodium;butan-2-ylbenzene;4-butan-2-ylbenzoate;4-butan-2-ylbenzoic acid;tris(2,2-dimethylbutanoate);tetrakis(2,2-dimethylbutanoic acid);ethyl 2,2-dimethylbutanoate;bis(2-methylbutanoate);tris(2-methylbutanoic acid);bis(methyl 2,2-dimethylbutanoate);bis(methyl 2-methylbutanoate);propan-2-yl 2,2-dimethylbutanoate

potassium;pentasodium;butan-2-ylbenzene;4-butan-2-ylbenzoate;4-butan-2-ylbenzoic acid;tris(2,2-dimethylbutanoate);tetrakis(2,2-dimethylbutanoic acid);ethyl 2,2-dimethylbutanoate;bis(2-methylbutanoate);tris(2-methylbutanoic acid);bis(methyl 2,2-dimethylbutanoate);bis(methyl 2-methylbutanoate);propan-2-yl 2,2-dimethylbutanoate (PubChem CID 162108000) has the molecular formula C142H256KNa5O40 and a molecular weight of 2757.62 g/mol. Its IUPAC name is potassium;pentasodium;butan-2-ylbenzene;4-butan-2-ylbenzoate;4-butan-2-ylbenzoic acid;tris(2,2-dimethylbutanoate);tetrakis(2,2-dimethylbutanoic acid);ethyl 2,2-dimethylbutanoate;bis(2-methylbutanoate);tris(2-methylbutanoic acid);bis(methyl 2,2-dimethylbutanoate);bis(methyl 2-methylbutanoate);propan-2-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Namepotassium;pentasodium;butan-2-ylbenzene;4-butan-2-ylbenzoate;4-butan-2-ylbenzoic acid;tris(2,2-dimethylbutanoate);tetrakis(2,2-dimethylbutanoic acid);ethyl 2,2-dimethylbutanoate;bis(2-methylbutanoate);tris(2-methylbutanoic acid);bis(methyl 2,2-dimethylbutanoate);bis(methyl 2-methylbutanoate);propan-2-yl 2,2-dimethylbutanoate
PubChem CID162108000
Molecular FormulaC142H256KNa5O40
Molecular Weight2757.62 g/mol
Exact Mass2755.71
IUPAC Namepotassium;pentasodium;butan-2-ylbenzene;4-butan-2-ylbenzoate;4-butan-2-ylbenzoic acid;tris(2,2-dimethylbutanoate);tetrakis(2,2-dimethylbutanoic acid);ethyl 2,2-dimethylbutanoate;bis(2-methylbutanoate);tris(2-methylbutanoic acid);bis(methyl 2,2-dimethylbutanoate);bis(methyl 2-methylbutanoate);propan-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC(C)C.CCC(C)(C)C(=O)[O-].CCC(C)(C)C(=O)[O-].CCC(C)(C)C(=O)[O-].CCC(C)C(=O)O.CCC(C)C(=O)O.CCC(C)C(=O)O.CCC(C)C(=O)OC.CCC(C)C(=O)OC.CCC(C)C(=O)[O-].CCC(C)C(=O)[O-].CCC(C)c1ccc(C(=O)O)cc1.CCC(C)c1ccc(C(=O)[O-])cc1.CCC(C)c1ccccc1.CCOC(=O)C(C)(C)CC.[K+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/2C11H14O2.C10H14.C9H18O2.C8H16O2.2C7H14O2.9C6H12O2.5C5H10O2.K.5Na/c2*1-3-8(2)9-4-6-10(7-5-9)11(12)13;1-3-9(2)10-7-5-4-6-8-10;1-6-9(4,5)8(10)11-7(2)3;1-5-8(3,4)7(9)10-6-2;2*1-5-7(2,3)6(8)9-4;7*1-4-6(2,3)5(7)8;2*1-4-5(2)6(7)8-3;5*1-3-4(2)5(6)7;;;;;;/h2*4-8H,3H2,1-2H3,(H,12,13);4-9H,3H2,1-2H3;7H,6H2,1-5H3;5-6H2,1-4H3;2*5H2,1-4H3;7*4H2,1-3H3,(H,7,8);2*5H,4H2,1-3H3;5*4H,3H2,1-2H3,(H,6,7);;;;;;/q;;;;;;;;;;;;;;;;;;;;;6*+1/p-6
InChIKeyZFTNPWKYYTUYQJ-UHFFFAOYSA-H
XLogP9.11
TPSA696.98 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds46
Heavy Atoms188
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002757.62
LogP ≤ 59.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze potassium;pentasodium;butan-2-ylbenzene;4-butan-2-ylbenzoate;4-butan-2-ylbenzoic acid;tris(2,2-dimethylbutanoate);tetrakis(2,2-dimethylbutanoic acid);ethyl 2,2-dimethylbutanoate;bis(2-methylbutanoate);tris(2-methylbutanoic acid);bis(methyl 2,2-dimethylbutanoate);bis(methyl 2-methylbutanoate);propan-2-yl 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium;pentasodium;butan-2-ylbenzene;4-butan-2-ylbenzoate;4-butan-2-ylbenzoic acid;tris(2,2-dimethylbutanoate);tetrakis(2,2-dimethylbutanoic acid);ethyl 2,2-dimethylbutanoate;bis(2-methylbutanoate);tris(2-methylbutanoic acid);bis(methyl 2,2-dimethylbutanoate);bis(methyl 2-methylbutanoate);propan-2-yl 2,2-dimethylbutanoate?
The IUPAC name of potassium;pentasodium;butan-2-ylbenzene;4-butan-2-ylbenzoate;4-butan-2-ylbenzoic acid;tris(2,2-dimethylbutanoate);tetrakis(2,2-dimethylbutanoic acid);ethyl 2,2-dimethylbutanoate;bis(2-methylbutanoate);tris(2-methylbutanoic acid);bis(methyl 2,2-dimethylbutanoate);bis(methyl 2-methylbutanoate);propan-2-yl 2,2-dimethylbutanoate (CID 162108000) is potassium;pentasodium;butan-2-ylbenzene;4-butan-2-ylbenzoate;4-butan-2-ylbenzoic acid;tris(2,2-dimethylbutanoate);tetrakis(2,2-dimethylbutanoic acid);ethyl 2,2-dimethylbutanoate;bis(2-methylbutanoate);tris(2-methylbutanoic acid);bis(methyl 2,2-dimethylbutanoate);bis(methyl 2-methylbutanoate);propan-2-yl 2,2-dimethylbutanoate.
What is the SMILES notation for potassium;pentasodium;butan-2-ylbenzene;4-butan-2-ylbenzoate;4-butan-2-ylbenzoic acid;tris(2,2-dimethylbutanoate);tetrakis(2,2-dimethylbutanoic acid);ethyl 2,2-dimethylbutanoate;bis(2-methylbutanoate);tris(2-methylbutanoic acid);bis(methyl 2,2-dimethylbutanoate);bis(methyl 2-methylbutanoate);propan-2-yl 2,2-dimethylbutanoate?
The canonical SMILES for potassium;pentasodium;butan-2-ylbenzene;4-butan-2-ylbenzoate;4-butan-2-ylbenzoic acid;tris(2,2-dimethylbutanoate);tetrakis(2,2-dimethylbutanoic acid);ethyl 2,2-dimethylbutanoate;bis(2-methylbutanoate);tris(2-methylbutanoic acid);bis(methyl 2,2-dimethylbutanoate);bis(methyl 2-methylbutanoate);propan-2-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC(C)C.CCC(C)(C)C(=O)[O-].CCC(C)(C)C(=O)[O-].CCC(C)(C)C(=O)[O-].CCC(C)C(=O)O.CCC(C)C(=O)O.CCC(C)C(=O)O.CCC(C)C(=O)OC.CCC(C)C(=O)OC.CCC(C)C(=O)[O-].CCC(C)C(=O)[O-].CCC(C)c1ccc(C(=O)O)cc1.CCC(C)c1ccc(C(=O)[O-])cc1.CCC(C)c1ccccc1.CCOC(=O)C(C)(C)CC.[K+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of potassium;pentasodium;butan-2-ylbenzene;4-butan-2-ylbenzoate;4-butan-2-ylbenzoic acid;tris(2,2-dimethylbutanoate);tetrakis(2,2-dimethylbutanoic acid);ethyl 2,2-dimethylbutanoate;bis(2-methylbutanoate);tris(2-methylbutanoic acid);bis(methyl 2,2-dimethylbutanoate);bis(methyl 2-methylbutanoate);propan-2-yl 2,2-dimethylbutanoate?
The InChIKey is ZFTNPWKYYTUYQJ-UHFFFAOYSA-H. The full InChI is InChI=1S/2C11H14O2.C10H14.C9H18O2.C8H16O2.2C7H14O2.9C6H12O2.5C5H10O2.K.5Na/c2*1-3-8(2)9-4-6-10(7-5-9)11(12)13;1-3-9(2)10-7-5-4-6-8-10;1-6-9(4,5)8(10)11-7(2)3;1-5-8(3,4)7(9)10-6-2;2*1-5-7(2,3)6(8)9-4;7*1-4-6(2,3)5(7)8;2*1-4-5(2)6(7)8-3;5*1-3-4(2)5(6)7;;;;;;/h2*4-8H,3H2,1-2H3,(H,12,13);4-9H,3H2,1-2H3;7H,6H2,1-5H3;5-6H2,1-4H3;2*5H2,1-4H3;7*4H2,1-3H3,(H,7,8);2*5H,4H2,1-3H3;5*4H,3H2,1-2H3,(H,6,7);;;;;;/q;;;;;;;;;;;;;;;;;;;;;6*+1/p-6.
What are the key properties of potassium;pentasodium;butan-2-ylbenzene;4-butan-2-ylbenzoate;4-butan-2-ylbenzoic acid;tris(2,2-dimethylbutanoate);tetrakis(2,2-dimethylbutanoic acid);ethyl 2,2-dimethylbutanoate;bis(2-methylbutanoate);tris(2-methylbutanoic acid);bis(methyl 2,2-dimethylbutanoate);bis(methyl 2-methylbutanoate);propan-2-yl 2,2-dimethylbutanoate?
potassium;pentasodium;butan-2-ylbenzene;4-butan-2-ylbenzoate;4-butan-2-ylbenzoic acid;tris(2,2-dimethylbutanoate);tetrakis(2,2-dimethylbutanoic acid);ethyl 2,2-dimethylbutanoate;bis(2-methylbutanoate);tris(2-methylbutanoic acid);bis(methyl 2,2-dimethylbutanoate);bis(methyl 2-methylbutanoate);propan-2-yl 2,2-dimethylbutanoate has a molecular weight of 2757.62 g/mol, XLogP of 9.11, 46 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;pentasodium;butan-2-ylbenzene;4-butan-2-ylbenzoate;4-butan-2-ylbenzoic acid;tris(2,2-dimethylbutanoate);tetrakis(2,2-dimethylbutanoic acid);ethyl 2,2-dimethylbutanoate;bis(2-methylbutanoate);tris(2-methylbutanoic acid);bis(methyl 2,2-dimethylbutanoate);bis(methyl 2-methylbutanoate);propan-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 162108000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).