2-(4-chloro-2-methylphenoxy)hexanoic acid

C13H17ClO3 — CID 23187169

IUPAC2-(4-chloro-2-methylphenoxy)hexanoic acid
SMILESCCCCC(Oc1ccc(Cl)cc1C)C(=O)O
InChIInChI=1S/C13H17ClO3/c1-3-4-5-12(13(15)16)17-11-7-6-10(14)8-9(11)2/h6-8,12H,3-5H2,1-2H3,(H,15,16)
InChIKeyKBKOTQCTAUAPRD-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.67
Rot. Bonds6

About 2-(4-chloro-2-methylphenoxy)hexanoic acid

2-(4-chloro-2-methylphenoxy)hexanoic acid (PubChem CID 23187169) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)hexanoic acid.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)hexanoic acid
PubChem CID23187169
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name2-(4-chloro-2-methylphenoxy)hexanoic acid
SMILESCCCCC(Oc1ccc(Cl)cc1C)C(=O)O
InChIInChI=1S/C13H17ClO3/c1-3-4-5-12(13(15)16)17-11-7-6-10(14)8-9(11)2/h6-8,12H,3-5H2,1-2H3,(H,15,16)
InChIKeyKBKOTQCTAUAPRD-UHFFFAOYSA-N
XLogP3.67
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 ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-chloro-2-cyanophenoxy)hexanoic acid
CID 113373499
2-(4-chloro-2-methylphenoxy)-4-(4-chlorophenoxy)pentanedioic acid
CID 90997814
2-(2-acetyl-4-chlorophenoxy)pentanoic acid
CID 83040836
2-(2-chloro-4-phenylphenoxy)hexanoic acid
CID 54793131
2-(2-chloro-4,6-dimethylphenoxy)hexanoic acid
CID 54793121
azane;2-(4-chloro-2-methylphenoxy)propanoic acid
CID 13376687
2-(4-chloro-2-methylphenoxy)propanoic acid;methyl(trioctyl)azanium;chloride
CID 67127245
methyl 2-(2,5-dichlorophenoxy)hexanoate
CID 113373433
potassium;2-(4-chloro-2-methylphenoxy)propanoic acid;hydride
CID 173089242
2-(4-chloro-2-formylphenoxy)hexanamide
CID 123720613
2-[2-[2-[2-(1-carboxypentoxy)phenoxy]ethoxy]phenoxy]hexanoic acid
CID 15369029
(2R)-2-phenoxyhexanoic acid
CID 71401043

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)hexanoic acid?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)hexanoic acid (CID 23187169) is 2-(4-chloro-2-methylphenoxy)hexanoic acid.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)hexanoic acid?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)hexanoic acid is CCCCC(Oc1ccc(Cl)cc1C)C(=O)O.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)hexanoic acid?
The InChIKey is KBKOTQCTAUAPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-3-4-5-12(13(15)16)17-11-7-6-10(14)8-9(11)2/h6-8,12H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 2-(4-chloro-2-methylphenoxy)hexanoic acid?
2-(4-chloro-2-methylphenoxy)hexanoic acid has a molecular weight of 256.73 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)hexanoic acid is sourced from PubChem (CID 23187169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).