5-(4-ethylphenoxy)-2,2-dimethylpentanoic acid

C15H22O3 — CID 22891666

IUPAC5-(4-ethylphenoxy)-2,2-dimethylpentanoic acid
SMILESCCc1ccc(OCCCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C15H22O3/c1-4-12-6-8-13(9-7-12)18-11-5-10-15(2,3)14(16)17/h6-9H,4-5,10-11H2,1-3H3,(H,16,17)
InChIKeyDIIKZGVGHNQYHK-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.52
Rot. Bonds7

About 5-(4-ethylphenoxy)-2,2-dimethylpentanoic acid

5-(4-ethylphenoxy)-2,2-dimethylpentanoic acid (PubChem CID 22891666) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 5-(4-ethylphenoxy)-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-(4-ethylphenoxy)-2,2-dimethylpentanoic acid
PubChem CID22891666
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name5-(4-ethylphenoxy)-2,2-dimethylpentanoic acid
SMILESCCc1ccc(OCCCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C15H22O3/c1-4-12-6-8-13(9-7-12)18-11-5-10-15(2,3)14(16)17/h6-9H,4-5,10-11H2,1-3H3,(H,16,17)
InChIKeyDIIKZGVGHNQYHK-UHFFFAOYSA-N
XLogP3.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.52
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

5-[4-[4-(4-carboxy-4-methylpentoxy)phenyl]phenoxy]-2,2-dimethylpentanoic acid
CID 13050541
2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoic acid
CID 65254753
2,2-dimethyl-5-(4-methylsulfanylphenoxy)pentanoic acid
CID 65260022
2,2-dimethyl-5-(4-methylsulfonylphenoxy)pentanoic acid
CID 65259917
6-(4-iodophenoxy)-2,2-dimethylhexanoic acid
CID 106714309
6-(4-butan-2-ylphenoxy)-2,2-dimethylhexanoic acid
CID 107668766
5-(3-fluorophenoxy)-2,2-dimethylpentanoic acid
CID 65255314
5-(4-bromo-3-methylphenoxy)-2,2-dimethylpentanoic acid
CID 83134209
2,2-dimethyl-6-(4-nitrophenoxy)hexanoic acid
CID 106714337
4-[2-(4-ethylphenyl)ethylamino]-2,2-dimethylbutanoic acid
CID 115221175
5-(3,5-difluorophenoxy)-2,2-dimethylpentanoic acid
CID 65259869
6-(3,4-dimethylphenoxy)-2,2-dimethylhexanoic acid
CID 106714252

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylphenoxy)-2,2-dimethylpentanoic acid?
The IUPAC name of 5-(4-ethylphenoxy)-2,2-dimethylpentanoic acid (CID 22891666) is 5-(4-ethylphenoxy)-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-(4-ethylphenoxy)-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-(4-ethylphenoxy)-2,2-dimethylpentanoic acid is CCc1ccc(OCCCC(C)(C)C(=O)O)cc1.
What is the InChIKey of 5-(4-ethylphenoxy)-2,2-dimethylpentanoic acid?
The InChIKey is DIIKZGVGHNQYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-4-12-6-8-13(9-7-12)18-11-5-10-15(2,3)14(16)17/h6-9H,4-5,10-11H2,1-3H3,(H,16,17).
What are the key properties of 5-(4-ethylphenoxy)-2,2-dimethylpentanoic acid?
5-(4-ethylphenoxy)-2,2-dimethylpentanoic acid has a molecular weight of 250.34 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylphenoxy)-2,2-dimethylpentanoic acid is sourced from PubChem (CID 22891666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).