2-(2-chloro-4,6-dimethylphenoxy)hexanoic acid

C14H19ClO3 — CID 54793121

IUPAC2-(2-chloro-4,6-dimethylphenoxy)hexanoic acid
SMILESCCCCC(Oc1c(C)cc(C)cc1Cl)C(=O)O
InChIInChI=1S/C14H19ClO3/c1-4-5-6-12(14(16)17)18-13-10(3)7-9(2)8-11(13)15/h7-8,12H,4-6H2,1-3H3,(H,16,17)
InChIKeyKKOIOWRVGFEEQS-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.98
Rot. Bonds6

About 2-(2-chloro-4,6-dimethylphenoxy)hexanoic acid

2-(2-chloro-4,6-dimethylphenoxy)hexanoic acid (PubChem CID 54793121) has the molecular formula C14H19ClO3 and a molecular weight of 270.76 g/mol. Its IUPAC name is 2-(2-chloro-4,6-dimethylphenoxy)hexanoic acid.

Molecular Properties

Compound Name2-(2-chloro-4,6-dimethylphenoxy)hexanoic acid
PubChem CID54793121
Molecular FormulaC14H19ClO3
Molecular Weight270.76 g/mol
Exact Mass270.10
IUPAC Name2-(2-chloro-4,6-dimethylphenoxy)hexanoic acid
SMILESCCCCC(Oc1c(C)cc(C)cc1Cl)C(=O)O
InChIInChI=1S/C14H19ClO3/c1-4-5-6-12(14(16)17)18-13-10(3)7-9(2)8-11(13)15/h7-8,12H,4-6H2,1-3H3,(H,16,17)
InChIKeyKKOIOWRVGFEEQS-UHFFFAOYSA-N
XLogP3.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chloro-2-methylphenoxy)hexanoic acid
CID 23187169
2-[4-(2-aminoethyl)-2,6-dimethylphenoxy]pentanoic acid
CID 83048971
2-(2-chloro-4-phenylphenoxy)hexanoic acid
CID 54793131
(2R)-2-phenoxyhexanoic acid
CID 71401043
(2R)-2-(4-propan-2-ylphenoxy)hexanoic acid
CID 124564856
2-[2,4-dichloro-6-(ethylaminomethyl)phenoxy]pentanoic acid
CID 83037579
2-(5-chloro-2-cyanophenoxy)hexanoic acid
CID 113373499
2-[2-[(E)-2-carboxyethenyl]-4,6-dichlorophenoxy]pentanoic acid
CID 83040523
(2S)-2-methoxyhexanoic acid
CID 129373931
(2R)-2-(2,3-dimethoxyphenoxy)hexanoic acid
CID 124564878
2-(2-methoxy-4,6-dimethylphenyl)hexanoic acid
CID 106681199
2-[2-[2-[2-(1-carboxypentoxy)phenoxy]ethoxy]phenoxy]hexanoic acid
CID 15369029

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4,6-dimethylphenoxy)hexanoic acid?
The IUPAC name of 2-(2-chloro-4,6-dimethylphenoxy)hexanoic acid (CID 54793121) is 2-(2-chloro-4,6-dimethylphenoxy)hexanoic acid.
What is the SMILES notation for 2-(2-chloro-4,6-dimethylphenoxy)hexanoic acid?
The canonical SMILES for 2-(2-chloro-4,6-dimethylphenoxy)hexanoic acid is CCCCC(Oc1c(C)cc(C)cc1Cl)C(=O)O.
What is the InChIKey of 2-(2-chloro-4,6-dimethylphenoxy)hexanoic acid?
The InChIKey is KKOIOWRVGFEEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO3/c1-4-5-6-12(14(16)17)18-13-10(3)7-9(2)8-11(13)15/h7-8,12H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 2-(2-chloro-4,6-dimethylphenoxy)hexanoic acid?
2-(2-chloro-4,6-dimethylphenoxy)hexanoic acid has a molecular weight of 270.76 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4,6-dimethylphenoxy)hexanoic acid is sourced from PubChem (CID 54793121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).