propyl 3-(2,6-dimethylphenoxy)propanoate

C14H20O3 — CID 78862887

IUPACpropyl 3-(2,6-dimethylphenoxy)propanoate
SMILESCCCOC(=O)CCOc1c(C)cccc1C
InChIInChI=1S/C14H20O3/c1-4-9-16-13(15)8-10-17-14-11(2)6-5-7-12(14)3/h5-7H,4,8-10H2,1-3H3
InChIKeyMGMFELWVCWHJOL-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.03
Rot. Bonds6

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

propyl 3-(2,6-dimethylphenoxy)propanoate (PubChem CID 78862887) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is propyl 3-(2,6-dimethylphenoxy)propanoate.

Molecular Properties

Compound Namepropyl 3-(2,6-dimethylphenoxy)propanoate
PubChem CID78862887
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namepropyl 3-(2,6-dimethylphenoxy)propanoate
SMILESCCCOC(=O)CCOc1c(C)cccc1C
InChIInChI=1S/C14H20O3/c1-4-9-16-13(15)8-10-17-14-11(2)6-5-7-12(14)3/h5-7H,4,8-10H2,1-3H3
InChIKeyMGMFELWVCWHJOL-UHFFFAOYSA-N
XLogP3.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze propyl 3-(2,6-dimethylphenoxy)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-(2,6-dimethylphenoxy)propanoate
CID 43173798
propyl 2-(2,6-dimethylphenoxy)acetate
CID 71628034
1,3-dimethyl-2-propoxybenzene
CID 579040
propyl 3-phenoxypropanoate
CID 43389568
3-(2,6-dimethylphenoxy)-N-methylpropanehydrazide
CID 116820445
methyl 3-[2-methyl-6-(propylaminomethyl)phenoxy]propanoate
CID 112609166
propyl 2-(2,6-dimethylanilino)acetate
CID 54052717
ethane;3-methyl-2-propoxyphenol
CID 143473467
methane;propyl butanoate
CID 157187060
ethyl 3-phenoxypropanoate;hydrochloride
CID 172712926
1-(4-butanoylpiperazin-1-yl)-4-(2,6-dimethylphenoxy)butan-1-one
CID 108569037
2-decoxy-1,3-dimethylbenzene
CID 83057478

Frequently Asked Questions

What is the IUPAC name of propyl 3-(2,6-dimethylphenoxy)propanoate?
The IUPAC name of propyl 3-(2,6-dimethylphenoxy)propanoate (CID 78862887) is propyl 3-(2,6-dimethylphenoxy)propanoate.
What is the SMILES notation for propyl 3-(2,6-dimethylphenoxy)propanoate?
The canonical SMILES for propyl 3-(2,6-dimethylphenoxy)propanoate is CCCOC(=O)CCOc1c(C)cccc1C.
What is the InChIKey of propyl 3-(2,6-dimethylphenoxy)propanoate?
The InChIKey is MGMFELWVCWHJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-4-9-16-13(15)8-10-17-14-11(2)6-5-7-12(14)3/h5-7H,4,8-10H2,1-3H3.
What are the key properties of propyl 3-(2,6-dimethylphenoxy)propanoate?
propyl 3-(2,6-dimethylphenoxy)propanoate has a molecular weight of 236.31 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(2,6-dimethylphenoxy)propanoate is sourced from PubChem (CID 78862887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).