1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid

C20H34O2 — CID 158163672

IUPAC1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid
SMILESCCC(C)(C)C(=O)O.CCC(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H22.C6H12O2/c1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;1-4-6(2,3)5(7)8/h7-11H,6H2,1-5H3;4H2,1-3H3,(H,7,8)
InChIKeyFWORJVYTICBGHT-UHFFFAOYSA-N
MW306.49 g/mol
LogP6.00
Rot. Bonds4

About 1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid

1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid (PubChem CID 158163672) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is 1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid
PubChem CID158163672
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid
SMILESCCC(C)(C)C(=O)O.CCC(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H22.C6H12O2/c1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;1-4-6(2,3)5(7)8/h7-11H,6H2,1-5H3;4H2,1-3H3,(H,7,8)
InChIKeyFWORJVYTICBGHT-UHFFFAOYSA-N
XLogP6.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-butan-2-ylbenzoic acid;heptakis(2,2-dimethylbutanoic acid);octakis(methyl 2,2-dimethylbutanoate)
CID 158672015
1-(4-butan-2-ylphenyl)-2,2-dimethylbutan-1-one
CID 55195816
1-butan-2-yl-4-(2-methylbutan-2-yl)benzene
CID 54072029
4-(4-tert-butylphenyl)-4-hydroxy-2,2-dimethylbutanoic acid
CID 65298089
3-(4-butan-2-ylphenyl)-3,3-difluoropropanoic acid
CID 116838338
6-(4-butan-2-ylphenoxy)-2,2-dimethylhexanoic acid
CID 107668766
CID 123774225
CID 123774225
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
2-[(4-butan-2-ylphenyl)sulfonylamino]-2-methylbutanoic acid
CID 79790236
2-adamantyloxymethyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);2,2-dimethylbutanoic acid
CID 162138438
1-(4-butan-2-ylphenyl)-2-methyl-2-phenylpropan-1-one
CID 43337805
benzyl-[(4-butan-2-ylphenyl)methyl]-dimethylazanium;tris(butan-2-ylbenzene);4-butan-2-ylbenzoic acid;1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-4-methylbenzene;(4-butan-2-ylphenyl)methyl-diethyl-methylazanium;(4-butan-2-ylphenyl)methyl-dimethyl-phenylazanium;bis((4-butan-2-ylphenyl)methyl-trimethylazanium);tetrakis(2,2-dimethylbutanoic acid);pentachloride
CID 158578097

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid?
The IUPAC name of 1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid (CID 158163672) is 1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid.
What is the SMILES notation for 1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid?
The canonical SMILES for 1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid is CCC(C)(C)C(=O)O.CCC(C)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid?
The InChIKey is FWORJVYTICBGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22.C6H12O2/c1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;1-4-6(2,3)5(7)8/h7-11H,6H2,1-5H3;4H2,1-3H3,(H,7,8).
What are the key properties of 1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid?
1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid has a molecular weight of 306.49 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid is sourced from PubChem (CID 158163672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).