propyl 2-(2,6-dimethylphenoxy)acetate

C13H18O3 — CID 71628034

IUPACpropyl 2-(2,6-dimethylphenoxy)acetate
SMILESCCCOC(=O)COc1c(C)cccc1C
InChIInChI=1S/C13H18O3/c1-4-8-15-12(14)9-16-13-10(2)6-5-7-11(13)3/h5-7H,4,8-9H2,1-3H3
InChIKeyTZNOAUVDTLGYPJ-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.64
Rot. Bonds5

About propyl 2-(2,6-dimethylphenoxy)acetate

propyl 2-(2,6-dimethylphenoxy)acetate (PubChem CID 71628034) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is propyl 2-(2,6-dimethylphenoxy)acetate.

Molecular Properties

Compound Namepropyl 2-(2,6-dimethylphenoxy)acetate
PubChem CID71628034
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namepropyl 2-(2,6-dimethylphenoxy)acetate
SMILESCCCOC(=O)COc1c(C)cccc1C
InChIInChI=1S/C13H18O3/c1-4-8-15-12(14)9-16-13-10(2)6-5-7-11(13)3/h5-7H,4,8-9H2,1-3H3
InChIKeyTZNOAUVDTLGYPJ-UHFFFAOYSA-N
XLogP2.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

propyl 3-(2,6-dimethylphenoxy)propanoate
CID 78862887
2-(2,6-dimethylphenoxy)acetic acid;ethyl 2-(2,6-dimethylphenoxy)acetate
CID 158433715
ethyl 2-(2-formyl-6-methylphenoxy)acetate
CID 57137176
propyl 2-(2-ethoxyphenoxy)acetate
CID 112724725
propyl 2-(3-methylphenoxy)acetate
CID 78907736
1,3-dimethyl-2-propoxybenzene
CID 579040
ethyl 3-(2,6-dimethylphenoxy)propanoate
CID 43173798
propyl 2-(2,6-dimethylanilino)acetate
CID 54052717
propyl 2-(3-ethylphenoxy)acetate
CID 71628037
(1-propyltetrazol-5-yl)methyl 2-(2,6-dimethylphenoxy)acetate
CID 55400541
[2-(3-chloroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8528048
butyl 2-(4-carbamoyl-2,6-dimethylphenoxy)acetate
CID 65453910

Frequently Asked Questions

What is the IUPAC name of propyl 2-(2,6-dimethylphenoxy)acetate?
The IUPAC name of propyl 2-(2,6-dimethylphenoxy)acetate (CID 71628034) is propyl 2-(2,6-dimethylphenoxy)acetate.
What is the SMILES notation for propyl 2-(2,6-dimethylphenoxy)acetate?
The canonical SMILES for propyl 2-(2,6-dimethylphenoxy)acetate is CCCOC(=O)COc1c(C)cccc1C.
What is the InChIKey of propyl 2-(2,6-dimethylphenoxy)acetate?
The InChIKey is TZNOAUVDTLGYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-8-15-12(14)9-16-13-10(2)6-5-7-11(13)3/h5-7H,4,8-9H2,1-3H3.
What are the key properties of propyl 2-(2,6-dimethylphenoxy)acetate?
propyl 2-(2,6-dimethylphenoxy)acetate has a molecular weight of 222.28 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(2,6-dimethylphenoxy)acetate is sourced from PubChem (CID 71628034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).