3,3-dimethyl-2-[4-[4-(2-methylpropyl)phenyl]phenyl]butanoic acid

C22H28O2 — CID 71065139

IUPAC3,3-dimethyl-2-[4-[4-(2-methylpropyl)phenyl]phenyl]butanoic acid
SMILESCC(C)Cc1ccc(-c2ccc(C(C(=O)O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H28O2/c1-15(2)14-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20(21(23)24)22(3,4)5/h6-13,15,20H,14H2,1-5H3,(H,23,24)
InChIKeyOUSUYAHKUIFKGM-UHFFFAOYSA-N
MW324.46 g/mol
LogP5.77
Rot. Bonds5

About 3,3-dimethyl-2-[4-[4-(2-methylpropyl)phenyl]phenyl]butanoic acid

3,3-dimethyl-2-[4-[4-(2-methylpropyl)phenyl]phenyl]butanoic acid (PubChem CID 71065139) has the molecular formula C22H28O2 and a molecular weight of 324.46 g/mol. Its IUPAC name is 3,3-dimethyl-2-[4-[4-(2-methylpropyl)phenyl]phenyl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[4-[4-(2-methylpropyl)phenyl]phenyl]butanoic acid
PubChem CID71065139
Molecular FormulaC22H28O2
Molecular Weight324.46 g/mol
Exact Mass324.21
IUPAC Name3,3-dimethyl-2-[4-[4-(2-methylpropyl)phenyl]phenyl]butanoic acid
SMILESCC(C)Cc1ccc(-c2ccc(C(C(=O)O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H28O2/c1-15(2)14-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20(21(23)24)22(3,4)5/h6-13,15,20H,14H2,1-5H3,(H,23,24)
InChIKeyOUSUYAHKUIFKGM-UHFFFAOYSA-N
XLogP5.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.46
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-methyl-2-[4-(2-methylpropyl)phenyl]butanoic acid
CID 45117186
CID 175760114
CID 175760114
Ibuprofen (sodium)
CID 45052535
(2R)-2-hydroxy-2-[4-(2-methylpropyl)phenyl]acetic acid
CID 45117198
2-(4-bromophenyl)-3,3-dimethylbutanoic acid
CID 67987841
3-methyl-2-[(4-phenylphenyl)methyl]butanoic acid
CID 116930683
CID 169425922
CID 169425922
3-[4-[4-(1-aminoethyl)phenyl]phenyl]-2-methylpropanoic acid
CID 166996996
2,2-dimethyl-1-[4-(2-methylpropyl)phenyl]propan-1-amine
CID 43093450
2,2-dimethyl-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 82290776
potassium;2-[4-(2-methylpropyl)phenyl]propanoate;2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 46175191
2-[4-(2-methylpropyl)phenyl]-2-propoxyacetic acid
CID 83224518

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[4-[4-(2-methylpropyl)phenyl]phenyl]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[4-[4-(2-methylpropyl)phenyl]phenyl]butanoic acid (CID 71065139) is 3,3-dimethyl-2-[4-[4-(2-methylpropyl)phenyl]phenyl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[4-[4-(2-methylpropyl)phenyl]phenyl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[4-[4-(2-methylpropyl)phenyl]phenyl]butanoic acid is CC(C)Cc1ccc(-c2ccc(C(C(=O)O)C(C)(C)C)cc2)cc1.
What is the InChIKey of 3,3-dimethyl-2-[4-[4-(2-methylpropyl)phenyl]phenyl]butanoic acid?
The InChIKey is OUSUYAHKUIFKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O2/c1-15(2)14-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20(21(23)24)22(3,4)5/h6-13,15,20H,14H2,1-5H3,(H,23,24).
What are the key properties of 3,3-dimethyl-2-[4-[4-(2-methylpropyl)phenyl]phenyl]butanoic acid?
3,3-dimethyl-2-[4-[4-(2-methylpropyl)phenyl]phenyl]butanoic acid has a molecular weight of 324.46 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[4-[4-(2-methylpropyl)phenyl]phenyl]butanoic acid is sourced from PubChem (CID 71065139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).