4-(3-tert-butyl-4-methylphenyl)-2-(hydroxymethyl)-2-methylbutanoic acid

C17H26O3 — CID 158066900

IUPAC4-(3-tert-butyl-4-methylphenyl)-2-(hydroxymethyl)-2-methylbutanoic acid
SMILESCc1ccc(CCC(C)(CO)C(=O)O)cc1C(C)(C)C
InChIInChI=1S/C17H26O3/c1-12-6-7-13(10-14(12)16(2,3)4)8-9-17(5,11-18)15(19)20/h6-7,10,18H,8-9,11H2,1-5H3,(H,19,20)
InChIKeyUEWAEUFOEVYPCN-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.31
Rot. Bonds5

About 4-(3-tert-butyl-4-methylphenyl)-2-(hydroxymethyl)-2-methylbutanoic acid

4-(3-tert-butyl-4-methylphenyl)-2-(hydroxymethyl)-2-methylbutanoic acid (PubChem CID 158066900) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 4-(3-tert-butyl-4-methylphenyl)-2-(hydroxymethyl)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(3-tert-butyl-4-methylphenyl)-2-(hydroxymethyl)-2-methylbutanoic acid
PubChem CID158066900
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name4-(3-tert-butyl-4-methylphenyl)-2-(hydroxymethyl)-2-methylbutanoic acid
SMILESCc1ccc(CCC(C)(CO)C(=O)O)cc1C(C)(C)C
InChIInChI=1S/C17H26O3/c1-12-6-7-13(10-14(12)16(2,3)4)8-9-17(5,11-18)15(19)20/h6-7,10,18H,8-9,11H2,1-5H3,(H,19,20)
InChIKeyUEWAEUFOEVYPCN-UHFFFAOYSA-N
XLogP3.31
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-5-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-3-methylpentan-2-one
CID 158066903
4-(3-tert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)butanoic acid
CID 165058307
(2R)-4-[3-tert-butyl-4-(trifluoromethyl)phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid
CID 165028153
(2R)-4-(3-tert-butyl-4-fluorophenyl)-2-ethyl-2-methylbutanoic acid
CID 163777992
2-(hydroxymethyl)-2-methyl-4-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]butanoic acid
CID 20722165
2-tert-butyl-4-(3-chloropropyl)-1-methylbenzene
CID 83939152
4-[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-2-(hydroxymethyl)-2-methylbutanoic acid
CID 161069892
(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid
CID 161426140
4-(3-tert-butyl-4-methylphenyl)butanenitrile
CID 83939219
2-[(3,4-dimethylphenyl)methyl]-2-methylpentanoic acid
CID 62739730
(3-tert-butyl-4-methylphenyl)methanamine
CID 59108911
4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid;ethane-1,2-diol
CID 174372134

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butyl-4-methylphenyl)-2-(hydroxymethyl)-2-methylbutanoic acid?
The IUPAC name of 4-(3-tert-butyl-4-methylphenyl)-2-(hydroxymethyl)-2-methylbutanoic acid (CID 158066900) is 4-(3-tert-butyl-4-methylphenyl)-2-(hydroxymethyl)-2-methylbutanoic acid.
What is the SMILES notation for 4-(3-tert-butyl-4-methylphenyl)-2-(hydroxymethyl)-2-methylbutanoic acid?
The canonical SMILES for 4-(3-tert-butyl-4-methylphenyl)-2-(hydroxymethyl)-2-methylbutanoic acid is Cc1ccc(CCC(C)(CO)C(=O)O)cc1C(C)(C)C.
What is the InChIKey of 4-(3-tert-butyl-4-methylphenyl)-2-(hydroxymethyl)-2-methylbutanoic acid?
The InChIKey is UEWAEUFOEVYPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-12-6-7-13(10-14(12)16(2,3)4)8-9-17(5,11-18)15(19)20/h6-7,10,18H,8-9,11H2,1-5H3,(H,19,20).
What are the key properties of 4-(3-tert-butyl-4-methylphenyl)-2-(hydroxymethyl)-2-methylbutanoic acid?
4-(3-tert-butyl-4-methylphenyl)-2-(hydroxymethyl)-2-methylbutanoic acid has a molecular weight of 278.39 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butyl-4-methylphenyl)-2-(hydroxymethyl)-2-methylbutanoic acid is sourced from PubChem (CID 158066900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).