2-[(4-tert-butylphenyl)methyl]-2-ethylbutanoic acid

C17H26O2 — CID 63402911

IUPAC2-[(4-tert-butylphenyl)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(Cc1ccc(C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C17H26O2/c1-6-17(7-2,15(18)19)12-13-8-10-14(11-9-13)16(3,4)5/h8-11H,6-7,12H2,1-5H3,(H,18,19)
InChIKeyZGSLWDSMXWPSMO-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.42
Rot. Bonds5

About 2-[(4-tert-butylphenyl)methyl]-2-ethylbutanoic acid

2-[(4-tert-butylphenyl)methyl]-2-ethylbutanoic acid (PubChem CID 63402911) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methyl]-2-ethylbutanoic acid
PubChem CID63402911
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name2-[(4-tert-butylphenyl)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(Cc1ccc(C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C17H26O2/c1-6-17(7-2,15(18)19)12-13-8-10-14(11-9-13)16(3,4)5/h8-11H,6-7,12H2,1-5H3,(H,18,19)
InChIKeyZGSLWDSMXWPSMO-UHFFFAOYSA-N
XLogP4.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-ethyl-2-[(4-iodophenyl)methyl]butanoic acid
CID 65479075
2-(aminomethyl)-2-[(4-tert-butylphenyl)methyl]-3-cyclopropylpropanoic acid
CID 106490159
2-ethyl-2-[(4-methoxyphenyl)methyl]butanoic acid
CID 79015562
3-(4-tert-butylphenyl)-2-(dimethylamino)-2-methylpropanoic acid
CID 84747346
2-[(4-tert-butylphenyl)methyl]-2,3-dimethylbutanoic acid
CID 83148534
2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]butanoic acid
CID 55106534
2-[(3,4-difluorophenyl)methyl]-2-ethylbutanoic acid
CID 82919875
1-(4-tert-butylphenyl)propane-2,2-diol
CID 175500089
2-ethyl-2-[(4-fluorophenyl)methyl]hexanoic acid
CID 62738535
2-bromo-3-[4-(2-bromo-2-carboxypropyl)phenyl]-2-methylpropanoic acid
CID 170340891
(4-tert-butylphenyl)methanamine;oxalic acid
CID 146079454
2-[(6-chloro-3-pyridinyl)methyl]-2-ethylbutanoic acid
CID 83067640

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[(4-tert-butylphenyl)methyl]-2-ethylbutanoic acid (CID 63402911) is 2-[(4-tert-butylphenyl)methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(4-tert-butylphenyl)methyl]-2-ethylbutanoic acid is CCC(CC)(Cc1ccc(C(C)(C)C)cc1)C(=O)O.
What is the InChIKey of 2-[(4-tert-butylphenyl)methyl]-2-ethylbutanoic acid?
The InChIKey is ZGSLWDSMXWPSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-6-17(7-2,15(18)19)12-13-8-10-14(11-9-13)16(3,4)5/h8-11H,6-7,12H2,1-5H3,(H,18,19).
What are the key properties of 2-[(4-tert-butylphenyl)methyl]-2-ethylbutanoic acid?
2-[(4-tert-butylphenyl)methyl]-2-ethylbutanoic acid has a molecular weight of 262.39 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 63402911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).