4-[4-(4-methylphenyl)phenoxy]butanoic acid

C17H18O3 — CID 22680200

IUPAC4-[4-(4-methylphenyl)phenoxy]butanoic acid
SMILESCc1ccc(-c2ccc(OCCCC(=O)O)cc2)cc1
InChIInChI=1S/C17H18O3/c1-13-4-6-14(7-5-13)15-8-10-16(11-9-15)20-12-2-3-17(18)19/h4-11H,2-3,12H2,1H3,(H,18,19)
InChIKeyUEUGUHLRYNQCBN-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.91
Rot. Bonds6

About 4-[4-(4-methylphenyl)phenoxy]butanoic acid

4-[4-(4-methylphenyl)phenoxy]butanoic acid (PubChem CID 22680200) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 4-[4-(4-methylphenyl)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-(4-methylphenyl)phenoxy]butanoic acid
PubChem CID22680200
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name4-[4-(4-methylphenyl)phenoxy]butanoic acid
SMILESCc1ccc(-c2ccc(OCCCC(=O)O)cc2)cc1
InChIInChI=1S/C17H18O3/c1-13-4-6-14(7-5-13)15-8-10-16(11-9-15)20-12-2-3-17(18)19/h4-11H,2-3,12H2,1H3,(H,18,19)
InChIKeyUEUGUHLRYNQCBN-UHFFFAOYSA-N
XLogP3.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163
5-[3-(4-methylphenoxy)propylsulfanyl]pentanoic acid
CID 117097925
6-[3-(4-methylphenoxy)propylsulfanyl]hexanoic acid
CID 117098039
9-(4-phenylphenoxy)nonanoic acid
CID 66874790
potassium 4-(4-methylphenoxy)butanoate
CID 19205465
4-(4-aminophenoxy)butanoic acid
CID 14451763
4-[2-(4-methylphenoxy)ethyl-propan-2-ylamino]butanoic acid
CID 60833789
3-[4-(3,4-dimethylphenyl)phenoxy]propanoic acid
CID 39369403
3-[2-(4-methylphenoxy)ethylsulfonyl]propanoic acid
CID 82180535
dodecanedioic acid;1,4-xylene
CID 66586315
4-[2-(4-methylphenyl)acetyl]oxybutanoic acid
CID 126736407
4-[4-(2-methoxyethyl)phenoxy]butanoic acid
CID 43169586

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylphenyl)phenoxy]butanoic acid?
The IUPAC name of 4-[4-(4-methylphenyl)phenoxy]butanoic acid (CID 22680200) is 4-[4-(4-methylphenyl)phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-(4-methylphenyl)phenoxy]butanoic acid?
The canonical SMILES for 4-[4-(4-methylphenyl)phenoxy]butanoic acid is Cc1ccc(-c2ccc(OCCCC(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-(4-methylphenyl)phenoxy]butanoic acid?
The InChIKey is UEUGUHLRYNQCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-13-4-6-14(7-5-13)15-8-10-16(11-9-15)20-12-2-3-17(18)19/h4-11H,2-3,12H2,1H3,(H,18,19).
What are the key properties of 4-[4-(4-methylphenyl)phenoxy]butanoic acid?
4-[4-(4-methylphenyl)phenoxy]butanoic acid has a molecular weight of 270.33 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylphenyl)phenoxy]butanoic acid is sourced from PubChem (CID 22680200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).