4-butan-2-ylbenzoic acid;heptakis(2,2-dimethylbutanoic acid);octakis(methyl 2,2-dimethylbutanoate)

C109H210O32 — CID 158672015

IUPAC4-butan-2-ylbenzoic acid;heptakis(2,2-dimethylbutanoic acid);octakis(methyl 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)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.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C11H14O2.8C7H14O2.7C6H12O2/c1-3-8(2)9-4-6-10(7-5-9)11(12)13;8*1-5-7(2,3)6(8)9-4;7*1-4-6(2,3)5(7)8/h4-8H,3H2,1-2H3,(H,12,13);8*5H2,1-4H3;7*4H2,1-3H3,(H,7,8)
InChIKeyIEBIFZCLONRASV-UHFFFAOYSA-N
MW2032.85 g/mol
LogP26.21
Rot. Bonds33

About 4-butan-2-ylbenzoic acid;heptakis(2,2-dimethylbutanoic acid);octakis(methyl 2,2-dimethylbutanoate)

4-butan-2-ylbenzoic acid;heptakis(2,2-dimethylbutanoic acid);octakis(methyl 2,2-dimethylbutanoate) (PubChem CID 158672015) has the molecular formula C109H210O32 and a molecular weight of 2032.85 g/mol. Its IUPAC name is 4-butan-2-ylbenzoic acid;heptakis(2,2-dimethylbutanoic acid);octakis(methyl 2,2-dimethylbutanoate).

Molecular Properties

Compound Name4-butan-2-ylbenzoic acid;heptakis(2,2-dimethylbutanoic acid);octakis(methyl 2,2-dimethylbutanoate)
PubChem CID158672015
Molecular FormulaC109H210O32
Molecular Weight2032.85 g/mol
Exact Mass2031.48
IUPAC Name4-butan-2-ylbenzoic acid;heptakis(2,2-dimethylbutanoic acid);octakis(methyl 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)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.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C11H14O2.8C7H14O2.7C6H12O2/c1-3-8(2)9-4-6-10(7-5-9)11(12)13;8*1-5-7(2,3)6(8)9-4;7*1-4-6(2,3)5(7)8/h4-8H,3H2,1-2H3,(H,12,13);8*5H2,1-4H3;7*4H2,1-3H3,(H,7,8)
InChIKeyIEBIFZCLONRASV-UHFFFAOYSA-N
XLogP26.21
TPSA508.80 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds33
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002032.85
LogP ≤ 526.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid
CID 158163672
1-(4-butan-2-ylphenyl)-2,2-dimethylbutan-1-one
CID 55195816
(4-butan-2-ylphenyl)methyl 3,4-dihydroxybenzoate;methyl 2,2-dimethylbutanoate
CID 90875258
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
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
butan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate
CID 161204608
2-adamantyloxymethyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);2,2-dimethylbutanoic acid
CID 162138438
(4-butan-2-ylphenyl) 4-hydroxybenzoate;[4-(2,2-dimethylbutanoyloxy)phenyl] 4-hydroxybenzoate;[4-(4-hydroxyphenoxy)carbonyloxyphenyl] 2,2-dimethylbutanoate
CID 159046861
butan-2-ylbenzene;4-butan-2-ylbenzoic acid;tetraethylazanium;chloride
CID 169424823
methane;methyl 2,2-dimethylbutanoate
CID 161256043
[3-acetyloxy-5-[3-acetyloxy-5-(3-acetyloxy-4,5-dimethyloxan-2-yl)oxy-4-methyloxan-2-yl]oxy-4-methyloxan-2-yl] 2,2-dimethylbutanoate;butan-2-ylbenzene;2,2-dimethylbutanoic acid;methyl 2,2-dimethylbutanoate
CID 159301108
4-butan-2-ylphenol;2,3,4-trimethylpent-3-en-2-yl 2,2-dimethylbutanoate
CID 158966534

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylbenzoic acid;heptakis(2,2-dimethylbutanoic acid);octakis(methyl 2,2-dimethylbutanoate)?
The IUPAC name of 4-butan-2-ylbenzoic acid;heptakis(2,2-dimethylbutanoic acid);octakis(methyl 2,2-dimethylbutanoate) (CID 158672015) is 4-butan-2-ylbenzoic acid;heptakis(2,2-dimethylbutanoic acid);octakis(methyl 2,2-dimethylbutanoate).
What is the SMILES notation for 4-butan-2-ylbenzoic acid;heptakis(2,2-dimethylbutanoic acid);octakis(methyl 2,2-dimethylbutanoate)?
The canonical SMILES for 4-butan-2-ylbenzoic acid;heptakis(2,2-dimethylbutanoic acid);octakis(methyl 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)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.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-butan-2-ylbenzoic acid;heptakis(2,2-dimethylbutanoic acid);octakis(methyl 2,2-dimethylbutanoate)?
The InChIKey is IEBIFZCLONRASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2.8C7H14O2.7C6H12O2/c1-3-8(2)9-4-6-10(7-5-9)11(12)13;8*1-5-7(2,3)6(8)9-4;7*1-4-6(2,3)5(7)8/h4-8H,3H2,1-2H3,(H,12,13);8*5H2,1-4H3;7*4H2,1-3H3,(H,7,8).
What are the key properties of 4-butan-2-ylbenzoic acid;heptakis(2,2-dimethylbutanoic acid);octakis(methyl 2,2-dimethylbutanoate)?
4-butan-2-ylbenzoic acid;heptakis(2,2-dimethylbutanoic acid);octakis(methyl 2,2-dimethylbutanoate) has a molecular weight of 2032.85 g/mol, XLogP of 26.21, 33 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylbenzoic acid;heptakis(2,2-dimethylbutanoic acid);octakis(methyl 2,2-dimethylbutanoate) is sourced from PubChem (CID 158672015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).