ethyl 3-(2,6-dimethylphenoxy)propanoate

C13H18O3 — CID 43173798

IUPACethyl 3-(2,6-dimethylphenoxy)propanoate
SMILESCCOC(=O)CCOc1c(C)cccc1C
InChIInChI=1S/C13H18O3/c1-4-15-12(14)8-9-16-13-10(2)6-5-7-11(13)3/h5-7H,4,8-9H2,1-3H3
InChIKeyWJLHFFIXWMLXKA-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.64
Rot. Bonds5

About ethyl 3-(2,6-dimethylphenoxy)propanoate

ethyl 3-(2,6-dimethylphenoxy)propanoate (PubChem CID 43173798) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is ethyl 3-(2,6-dimethylphenoxy)propanoate.

Molecular Properties

Compound Nameethyl 3-(2,6-dimethylphenoxy)propanoate
PubChem CID43173798
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nameethyl 3-(2,6-dimethylphenoxy)propanoate
SMILESCCOC(=O)CCOc1c(C)cccc1C
InChIInChI=1S/C13H18O3/c1-4-15-12(14)8-9-16-13-10(2)6-5-7-11(13)3/h5-7H,4,8-9H2,1-3H3
InChIKeyWJLHFFIXWMLXKA-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
3-(2,6-dimethylphenoxy)-N-methylpropanehydrazide
CID 116820445
2-(2,6-dimethylphenoxy)acetic acid;ethyl 2-(2,6-dimethylphenoxy)acetate
CID 158433715
ethyl 3-phenoxypropanoate;hydrochloride
CID 172712926
propyl 2-(2,6-dimethylphenoxy)acetate
CID 71628034
ethyl 3-(3-hydroxyphenoxy)propanoate
CID 156769963
ethyl 3-(2,4,6-triiodophenoxy)propanoate
CID 43174164
1,3-dimethyl-2-propoxybenzene
CID 579040
3-(2,6-dimethylphenoxy)-N-ethyl-N-(3-hydroxypropyl)propanamide
CID 115772075
ethyl 3-(2,6-dimethoxy-4-methylphenoxy)propanoate
CID 43174180
1-(4-butanoylpiperazin-1-yl)-4-(2,6-dimethylphenoxy)butan-1-one
CID 108569037
ethyl 3-[4-[(E)-2-[4-(3-ethoxy-3-oxopropoxy)phenyl]ethenyl]phenoxy]propanoate
CID 12559678

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,6-dimethylphenoxy)propanoate?
The IUPAC name of ethyl 3-(2,6-dimethylphenoxy)propanoate (CID 43173798) is ethyl 3-(2,6-dimethylphenoxy)propanoate.
What is the SMILES notation for ethyl 3-(2,6-dimethylphenoxy)propanoate?
The canonical SMILES for ethyl 3-(2,6-dimethylphenoxy)propanoate is CCOC(=O)CCOc1c(C)cccc1C.
What is the InChIKey of ethyl 3-(2,6-dimethylphenoxy)propanoate?
The InChIKey is WJLHFFIXWMLXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-15-12(14)8-9-16-13-10(2)6-5-7-11(13)3/h5-7H,4,8-9H2,1-3H3.
What are the key properties of ethyl 3-(2,6-dimethylphenoxy)propanoate?
ethyl 3-(2,6-dimethylphenoxy)propanoate 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 ethyl 3-(2,6-dimethylphenoxy)propanoate is sourced from PubChem (CID 43173798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).