4-(3-tert-butyl-5-methylphenyl)butanoic acid

C15H22O2 — CID 56976485

IUPAC4-(3-tert-butyl-5-methylphenyl)butanoic acid
SMILESCc1cc(CCCC(=O)O)cc(C(C)(C)C)c1
InChIInChI=1S/C15H22O2/c1-11-8-12(6-5-7-14(16)17)10-13(9-11)15(2,3)4/h8-10H,5-7H2,1-4H3,(H,16,17)
InChIKeyZQNPCHXKSYUHGS-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.70
Rot. Bonds4

About 4-(3-tert-butyl-5-methylphenyl)butanoic acid

4-(3-tert-butyl-5-methylphenyl)butanoic acid (PubChem CID 56976485) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 4-(3-tert-butyl-5-methylphenyl)butanoic acid.

Molecular Properties

Compound Name4-(3-tert-butyl-5-methylphenyl)butanoic acid
PubChem CID56976485
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name4-(3-tert-butyl-5-methylphenyl)butanoic acid
SMILESCc1cc(CCCC(=O)O)cc(C(C)(C)C)c1
InChIInChI=1S/C15H22O2/c1-11-8-12(6-5-7-14(16)17)10-13(9-11)15(2,3)4/h8-10H,5-7H2,1-4H3,(H,16,17)
InChIKeyZQNPCHXKSYUHGS-UHFFFAOYSA-N
XLogP3.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butyl-5-methylphenyl)butanoic acid?
The IUPAC name of 4-(3-tert-butyl-5-methylphenyl)butanoic acid (CID 56976485) is 4-(3-tert-butyl-5-methylphenyl)butanoic acid.
What is the SMILES notation for 4-(3-tert-butyl-5-methylphenyl)butanoic acid?
The canonical SMILES for 4-(3-tert-butyl-5-methylphenyl)butanoic acid is Cc1cc(CCCC(=O)O)cc(C(C)(C)C)c1.
What is the InChIKey of 4-(3-tert-butyl-5-methylphenyl)butanoic acid?
The InChIKey is ZQNPCHXKSYUHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-11-8-12(6-5-7-14(16)17)10-13(9-11)15(2,3)4/h8-10H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 4-(3-tert-butyl-5-methylphenyl)butanoic acid?
4-(3-tert-butyl-5-methylphenyl)butanoic acid has a molecular weight of 234.34 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butyl-5-methylphenyl)butanoic acid is sourced from PubChem (CID 56976485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).