4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoic acid

C21H26O4 — CID 15952020

IUPAC4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoic acid
SMILESCCCCOCCOc1cc(C)c(-c2ccc(C(=O)O)cc2)cc1C
InChIInChI=1S/C21H26O4/c1-4-5-10-24-11-12-25-20-14-15(2)19(13-16(20)3)17-6-8-18(9-7-17)21(22)23/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,22,23)
InChIKeyNQETXGPFDKYFOG-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.86
Rot. Bonds9

About 4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoic acid

4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoic acid (PubChem CID 15952020) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is 4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoic acid
PubChem CID15952020
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoic acid
SMILESCCCCOCCOc1cc(C)c(-c2ccc(C(=O)O)cc2)cc1C
InChIInChI=1S/C21H26O4/c1-4-5-10-24-11-12-25-20-14-15(2)19(13-16(20)3)17-6-8-18(9-7-17)21(22)23/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,22,23)
InChIKeyNQETXGPFDKYFOG-UHFFFAOYSA-N
XLogP4.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoic acid?
The IUPAC name of 4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoic acid (CID 15952020) is 4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoic acid.
What is the SMILES notation for 4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoic acid?
The canonical SMILES for 4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoic acid is CCCCOCCOc1cc(C)c(-c2ccc(C(=O)O)cc2)cc1C.
What is the InChIKey of 4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoic acid?
The InChIKey is NQETXGPFDKYFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4/c1-4-5-10-24-11-12-25-20-14-15(2)19(13-16(20)3)17-6-8-18(9-7-17)21(22)23/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,22,23).
What are the key properties of 4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoic acid?
4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoic acid has a molecular weight of 342.44 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-butoxyethoxy)-2,5-dimethylphenyl]benzoic acid is sourced from PubChem (CID 15952020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).