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4-(3-tert-butyl-4-methoxyphenyl)butanoic acid

C15H22O3 — CID 57172546

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-(3-tert-butyl-4-methoxyphenyl)butanoic acid
SMILESCOc1ccc(CCCC(=O)O)cc1C(C)(C)C
InChIInChI=1S/C15H22O3/c1-15(2,3)12-10-11(6-5-7-14(16)17)8-9-13(12)18-4/h8-10H,5-7H2,1-4H3,(H,16,17)
InChIKeyPVJKQVQADQROMK-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.40
Rot. Bonds5

About 4-(3-tert-butyl-4-methoxyphenyl)butanoic acid

4-(3-tert-butyl-4-methoxyphenyl)butanoic acid (PubChem CID 57172546) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 4-(3-tert-butyl-4-methoxyphenyl)butanoic acid.

Molecular Properties

Compound Name4-(3-tert-butyl-4-methoxyphenyl)butanoic acid
PubChem CID57172546
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name4-(3-tert-butyl-4-methoxyphenyl)butanoic acid
SMILESCOc1ccc(CCCC(=O)O)cc1C(C)(C)C
InChIInChI=1S/C15H22O3/c1-15(2,3)12-10-11(6-5-7-14(16)17)8-9-13(12)18-4/h8-10H,5-7H2,1-4H3,(H,16,17)
InChIKeyPVJKQVQADQROMK-UHFFFAOYSA-N
XLogP3.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butyl-4-methoxyphenyl)butanoic acid?
The IUPAC name of 4-(3-tert-butyl-4-methoxyphenyl)butanoic acid (CID 57172546) is 4-(3-tert-butyl-4-methoxyphenyl)butanoic acid.
What is the SMILES notation for 4-(3-tert-butyl-4-methoxyphenyl)butanoic acid?
The canonical SMILES for 4-(3-tert-butyl-4-methoxyphenyl)butanoic acid is COc1ccc(CCCC(=O)O)cc1C(C)(C)C.
What is the InChIKey of 4-(3-tert-butyl-4-methoxyphenyl)butanoic acid?
The InChIKey is PVJKQVQADQROMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-15(2,3)12-10-11(6-5-7-14(16)17)8-9-13(12)18-4/h8-10H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 4-(3-tert-butyl-4-methoxyphenyl)butanoic acid?
4-(3-tert-butyl-4-methoxyphenyl)butanoic acid has a molecular weight of 250.34 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butyl-4-methoxyphenyl)butanoic acid is sourced from PubChem (CID 57172546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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