2,2-dimethylbutanoic acid;2-methylbutanoic acid;2-methylbutan-2-ol;4-(2-methylbutan-2-yl)benzenesulfonic acid;4-(2-methylbutan-2-yl)phenol

C38H66O9S — CID 159093454

IUPAC2,2-dimethylbutanoic acid;2-methylbutanoic acid;2-methylbutan-2-ol;4-(2-methylbutan-2-yl)benzenesulfonic acid;4-(2-methylbutan-2-yl)phenol
SMILESCCC(C)(C)C(=O)O.CCC(C)(C)O.CCC(C)(C)c1ccc(O)cc1.CCC(C)(C)c1ccc(S(=O)(=O)O)cc1.CCC(C)C(=O)O
InChIInChI=1S/C11H16O3S.C11H16O.C6H12O2.C5H10O2.C5H12O/c1-4-11(2,3)9-5-7-10(8-6-9)15(12,13)14;1-4-11(2,3)9-5-7-10(12)8-6-9;1-4-6(2,3)5(7)8;1-3-4(2)5(6)7;1-4-5(2,3)6/h5-8H,4H2,1-3H3,(H,12,13,14);5-8,12H,4H2,1-3H3;4H2,1-3H3,(H,7,8);4H,3H2,1-2H3,(H,6,7);6H,4H2,1-3H3
InChIKeyKCIZGOVMNHPBQA-UHFFFAOYSA-N
MW699.00 g/mol
LogP9.49
Rot. Bonds10

About 2,2-dimethylbutanoic acid;2-methylbutanoic acid;2-methylbutan-2-ol;4-(2-methylbutan-2-yl)benzenesulfonic acid;4-(2-methylbutan-2-yl)phenol

2,2-dimethylbutanoic acid;2-methylbutanoic acid;2-methylbutan-2-ol;4-(2-methylbutan-2-yl)benzenesulfonic acid;4-(2-methylbutan-2-yl)phenol (PubChem CID 159093454) has the molecular formula C38H66O9S and a molecular weight of 699.00 g/mol. Its IUPAC name is 2,2-dimethylbutanoic acid;2-methylbutanoic acid;2-methylbutan-2-ol;4-(2-methylbutan-2-yl)benzenesulfonic acid;4-(2-methylbutan-2-yl)phenol.

Molecular Properties

Compound Name2,2-dimethylbutanoic acid;2-methylbutanoic acid;2-methylbutan-2-ol;4-(2-methylbutan-2-yl)benzenesulfonic acid;4-(2-methylbutan-2-yl)phenol
PubChem CID159093454
Molecular FormulaC38H66O9S
Molecular Weight699.00 g/mol
Exact Mass698.44
IUPAC Name2,2-dimethylbutanoic acid;2-methylbutanoic acid;2-methylbutan-2-ol;4-(2-methylbutan-2-yl)benzenesulfonic acid;4-(2-methylbutan-2-yl)phenol
SMILESCCC(C)(C)C(=O)O.CCC(C)(C)O.CCC(C)(C)c1ccc(O)cc1.CCC(C)(C)c1ccc(S(=O)(=O)O)cc1.CCC(C)C(=O)O
InChIInChI=1S/C11H16O3S.C11H16O.C6H12O2.C5H10O2.C5H12O/c1-4-11(2,3)9-5-7-10(8-6-9)15(12,13)14;1-4-11(2,3)9-5-7-10(12)8-6-9;1-4-6(2,3)5(7)8;1-3-4(2)5(6)7;1-4-5(2,3)6/h5-8H,4H2,1-3H3,(H,12,13,14);5-8,12H,4H2,1-3H3;4H2,1-3H3,(H,7,8);4H,3H2,1-2H3,(H,6,7);6H,4H2,1-3H3
InChIKeyKCIZGOVMNHPBQA-UHFFFAOYSA-N
XLogP9.49
TPSA169.43 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.00
LogP ≤ 59.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutanoic acid;2-methylbutanoic acid;2-methylbutan-2-ol;4-(2-methylbutan-2-yl)benzenesulfonic acid;4-(2-methylbutan-2-yl)phenol?
The IUPAC name of 2,2-dimethylbutanoic acid;2-methylbutanoic acid;2-methylbutan-2-ol;4-(2-methylbutan-2-yl)benzenesulfonic acid;4-(2-methylbutan-2-yl)phenol (CID 159093454) is 2,2-dimethylbutanoic acid;2-methylbutanoic acid;2-methylbutan-2-ol;4-(2-methylbutan-2-yl)benzenesulfonic acid;4-(2-methylbutan-2-yl)phenol.
What is the SMILES notation for 2,2-dimethylbutanoic acid;2-methylbutanoic acid;2-methylbutan-2-ol;4-(2-methylbutan-2-yl)benzenesulfonic acid;4-(2-methylbutan-2-yl)phenol?
The canonical SMILES for 2,2-dimethylbutanoic acid;2-methylbutanoic acid;2-methylbutan-2-ol;4-(2-methylbutan-2-yl)benzenesulfonic acid;4-(2-methylbutan-2-yl)phenol is CCC(C)(C)C(=O)O.CCC(C)(C)O.CCC(C)(C)c1ccc(O)cc1.CCC(C)(C)c1ccc(S(=O)(=O)O)cc1.CCC(C)C(=O)O.
What is the InChIKey of 2,2-dimethylbutanoic acid;2-methylbutanoic acid;2-methylbutan-2-ol;4-(2-methylbutan-2-yl)benzenesulfonic acid;4-(2-methylbutan-2-yl)phenol?
The InChIKey is KCIZGOVMNHPBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S.C11H16O.C6H12O2.C5H10O2.C5H12O/c1-4-11(2,3)9-5-7-10(8-6-9)15(12,13)14;1-4-11(2,3)9-5-7-10(12)8-6-9;1-4-6(2,3)5(7)8;1-3-4(2)5(6)7;1-4-5(2,3)6/h5-8H,4H2,1-3H3,(H,12,13,14);5-8,12H,4H2,1-3H3;4H2,1-3H3,(H,7,8);4H,3H2,1-2H3,(H,6,7);6H,4H2,1-3H3.
What are the key properties of 2,2-dimethylbutanoic acid;2-methylbutanoic acid;2-methylbutan-2-ol;4-(2-methylbutan-2-yl)benzenesulfonic acid;4-(2-methylbutan-2-yl)phenol?
2,2-dimethylbutanoic acid;2-methylbutanoic acid;2-methylbutan-2-ol;4-(2-methylbutan-2-yl)benzenesulfonic acid;4-(2-methylbutan-2-yl)phenol has a molecular weight of 699.00 g/mol, XLogP of 9.49, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutanoic acid;2-methylbutanoic acid;2-methylbutan-2-ol;4-(2-methylbutan-2-yl)benzenesulfonic acid;4-(2-methylbutan-2-yl)phenol is sourced from PubChem (CID 159093454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).