2-(2,6-dimethylphenoxy)acetic acid;ethyl 2-(2,6-dimethylphenoxy)acetate

C22H28O6 — CID 158433715

IUPAC2-(2,6-dimethylphenoxy)acetic acid;ethyl 2-(2,6-dimethylphenoxy)acetate
SMILESCCOC(=O)COc1c(C)cccc1C.Cc1cccc(C)c1OCC(=O)O
InChIInChI=1S/C12H16O3.C10H12O3/c1-4-14-11(13)8-15-12-9(2)6-5-7-10(12)3;1-7-4-3-5-8(2)10(7)13-6-9(11)12/h5-7H,4,8H2,1-3H3;3-5H,6H2,1-2H3,(H,11,12)
InChIKeyHBYXOWNYPPUDCR-UHFFFAOYSA-N
MW388.46 g/mol
LogP4.01
Rot. Bonds7

About 2-(2,6-dimethylphenoxy)acetic acid;ethyl 2-(2,6-dimethylphenoxy)acetate

2-(2,6-dimethylphenoxy)acetic acid;ethyl 2-(2,6-dimethylphenoxy)acetate (PubChem CID 158433715) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is 2-(2,6-dimethylphenoxy)acetic acid;ethyl 2-(2,6-dimethylphenoxy)acetate.

Molecular Properties

Compound Name2-(2,6-dimethylphenoxy)acetic acid;ethyl 2-(2,6-dimethylphenoxy)acetate
PubChem CID158433715
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name2-(2,6-dimethylphenoxy)acetic acid;ethyl 2-(2,6-dimethylphenoxy)acetate
SMILESCCOC(=O)COc1c(C)cccc1C.Cc1cccc(C)c1OCC(=O)O
InChIInChI=1S/C12H16O3.C10H12O3/c1-4-14-11(13)8-15-12-9(2)6-5-7-10(12)3;1-7-4-3-5-8(2)10(7)13-6-9(11)12/h5-7H,4,8H2,1-3H3;3-5H,6H2,1-2H3,(H,11,12)
InChIKeyHBYXOWNYPPUDCR-UHFFFAOYSA-N
XLogP4.01
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propyl 2-(2,6-dimethylphenoxy)acetate
CID 71628034
ethyl 2-(2-formyl-6-methylphenoxy)acetate
CID 57137176
ethyl 3-(2,6-dimethylphenoxy)propanoate
CID 43173798
ethyl 2-[[26,27,28-tris(2-ethoxy-2-oxoethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-yl]oxy]acetate
CID 15471713
ethyl 2-(4-amino-2,6-dimethylphenoxy)acetate
CID 5305638
2,3-bis(2-ethoxy-2-oxoethoxy)benzoic acid
CID 18471117
ethyl 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 875019
(2-ethoxy-2-oxoethyl) 2-(2-methylphenoxy)acetate
CID 177256243
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8528054
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8527890
2-[4-(2-aminoacetyl)-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetic acid
CID 23356773
2-(2-amino-3-methylphenoxy)acetic acid
CID 61261601

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenoxy)acetic acid;ethyl 2-(2,6-dimethylphenoxy)acetate?
The IUPAC name of 2-(2,6-dimethylphenoxy)acetic acid;ethyl 2-(2,6-dimethylphenoxy)acetate (CID 158433715) is 2-(2,6-dimethylphenoxy)acetic acid;ethyl 2-(2,6-dimethylphenoxy)acetate.
What is the SMILES notation for 2-(2,6-dimethylphenoxy)acetic acid;ethyl 2-(2,6-dimethylphenoxy)acetate?
The canonical SMILES for 2-(2,6-dimethylphenoxy)acetic acid;ethyl 2-(2,6-dimethylphenoxy)acetate is CCOC(=O)COc1c(C)cccc1C.Cc1cccc(C)c1OCC(=O)O.
What is the InChIKey of 2-(2,6-dimethylphenoxy)acetic acid;ethyl 2-(2,6-dimethylphenoxy)acetate?
The InChIKey is HBYXOWNYPPUDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3.C10H12O3/c1-4-14-11(13)8-15-12-9(2)6-5-7-10(12)3;1-7-4-3-5-8(2)10(7)13-6-9(11)12/h5-7H,4,8H2,1-3H3;3-5H,6H2,1-2H3,(H,11,12).
What are the key properties of 2-(2,6-dimethylphenoxy)acetic acid;ethyl 2-(2,6-dimethylphenoxy)acetate?
2-(2,6-dimethylphenoxy)acetic acid;ethyl 2-(2,6-dimethylphenoxy)acetate has a molecular weight of 388.46 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenoxy)acetic acid;ethyl 2-(2,6-dimethylphenoxy)acetate is sourced from PubChem (CID 158433715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).