5-(4-chloro-2,6-dimethylphenoxy)pentanoic acid

C13H17ClO3 — CID 28971752

IUPAC5-(4-chloro-2,6-dimethylphenoxy)pentanoic acid
SMILESCc1cc(Cl)cc(C)c1OCCCCC(=O)O
InChIInChI=1S/C13H17ClO3/c1-9-7-11(14)8-10(2)13(9)17-6-4-3-5-12(15)16/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyFYXHZYGGMIRYKN-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.59
Rot. Bonds6

About 5-(4-chloro-2,6-dimethylphenoxy)pentanoic acid

5-(4-chloro-2,6-dimethylphenoxy)pentanoic acid (PubChem CID 28971752) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is 5-(4-chloro-2,6-dimethylphenoxy)pentanoic acid.

Molecular Properties

Compound Name5-(4-chloro-2,6-dimethylphenoxy)pentanoic acid
PubChem CID28971752
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name5-(4-chloro-2,6-dimethylphenoxy)pentanoic acid
SMILESCc1cc(Cl)cc(C)c1OCCCCC(=O)O
InChIInChI=1S/C13H17ClO3/c1-9-7-11(14)8-10(2)13(9)17-6-4-3-5-12(15)16/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyFYXHZYGGMIRYKN-UHFFFAOYSA-N
XLogP3.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.59
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-chlorosulfonyl-2,6-dimethylphenoxy)pentanoic acid
CID 43123552
6-(4-cyano-2,6-dimethylphenoxy)hexanoic acid
CID 65454851
5-chloro-2-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]-1,3-dimethylbenzene
CID 123242846
4-(4-bromo-2-chloro-6-methylphenoxy)butanoic acid
CID 43351509
5-(5-chloro-2-methoxy-3-methylphenyl)hexanoic acid
CID 112512992
5-(4-bromo-2-methyl-6-sulfamoylphenoxy)pentanoic acid
CID 63214399
4-(4-chloro-2,6-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one
CID 63567072
diethyl 2-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]propanedioate
CID 2266460
7-(2-chloro-5-methylphenoxy)heptanoic acid
CID 39369862
5-(2,4,6-triiodophenoxy)pentanoic acid
CID 43128706
13-[2-(3-carboxypropoxy)-3-methylphenoxy]tridecanoic acid
CID 18795889
11-[2-(3-carboxypropoxy)-6-methylphenoxy]undecanoic acid
CID 18796148

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2,6-dimethylphenoxy)pentanoic acid?
The IUPAC name of 5-(4-chloro-2,6-dimethylphenoxy)pentanoic acid (CID 28971752) is 5-(4-chloro-2,6-dimethylphenoxy)pentanoic acid.
What is the SMILES notation for 5-(4-chloro-2,6-dimethylphenoxy)pentanoic acid?
The canonical SMILES for 5-(4-chloro-2,6-dimethylphenoxy)pentanoic acid is Cc1cc(Cl)cc(C)c1OCCCCC(=O)O.
What is the InChIKey of 5-(4-chloro-2,6-dimethylphenoxy)pentanoic acid?
The InChIKey is FYXHZYGGMIRYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-9-7-11(14)8-10(2)13(9)17-6-4-3-5-12(15)16/h7-8H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 5-(4-chloro-2,6-dimethylphenoxy)pentanoic acid?
5-(4-chloro-2,6-dimethylphenoxy)pentanoic acid has a molecular weight of 256.73 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2,6-dimethylphenoxy)pentanoic acid is sourced from PubChem (CID 28971752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).