propan-2-yl 3-(2,5-dimethylphenoxy)propanoate

C14H20O3 — CID 112722920

IUPACpropan-2-yl 3-(2,5-dimethylphenoxy)propanoate
SMILESCc1ccc(C)c(OCCC(=O)OC(C)C)c1
InChIInChI=1S/C14H20O3/c1-10(2)17-14(15)7-8-16-13-9-11(3)5-6-12(13)4/h5-6,9-10H,7-8H2,1-4H3
InChIKeyZCZMAEWQAKPBRI-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.02
Rot. Bonds5

About propan-2-yl 3-(2,5-dimethylphenoxy)propanoate

propan-2-yl 3-(2,5-dimethylphenoxy)propanoate (PubChem CID 112722920) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is propan-2-yl 3-(2,5-dimethylphenoxy)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(2,5-dimethylphenoxy)propanoate
PubChem CID112722920
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namepropan-2-yl 3-(2,5-dimethylphenoxy)propanoate
SMILESCc1ccc(C)c(OCCC(=O)OC(C)C)c1
InChIInChI=1S/C14H20O3/c1-10(2)17-14(15)7-8-16-13-9-11(3)5-6-12(13)4/h5-6,9-10H,7-8H2,1-4H3
InChIKeyZCZMAEWQAKPBRI-UHFFFAOYSA-N
XLogP3.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-amino-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate
CID 7856468
3-(2,5-dimethylphenoxy)-N,N-dimethylpropanamide
CID 60637180
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate
CID 46789645
propan-2-yl 4-(2,5-dimethylphenoxy)-3-methylpentanoate
CID 146594320
(2R)-2-[3-(2,5-dimethylphenoxy)propanoylamino]propanoic acid
CID 54991126
methyl 3-[3-(2,5-dimethylphenoxy)propanoyl-methylamino]propanoate
CID 61243938
7-(2,5-dimethylphenoxy)heptanoic acid
CID 39353078
(2S)-5-(2,5-dimethylphenoxy)-2-methylpentanoic acid
CID 92849810
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate
CID 40578992
3-(2,5-dimethylphenoxy)-N-propylpropanamide
CID 60637796
3-(2,5-dimethylphenoxy)-N-(2,5-dimethylphenyl)propanamide
CID 26909495
N-cyano-3-(2,5-dimethylphenoxy)propanamide
CID 79194357

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(2,5-dimethylphenoxy)propanoate?
The IUPAC name of propan-2-yl 3-(2,5-dimethylphenoxy)propanoate (CID 112722920) is propan-2-yl 3-(2,5-dimethylphenoxy)propanoate.
What is the SMILES notation for propan-2-yl 3-(2,5-dimethylphenoxy)propanoate?
The canonical SMILES for propan-2-yl 3-(2,5-dimethylphenoxy)propanoate is Cc1ccc(C)c(OCCC(=O)OC(C)C)c1.
What is the InChIKey of propan-2-yl 3-(2,5-dimethylphenoxy)propanoate?
The InChIKey is ZCZMAEWQAKPBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-10(2)17-14(15)7-8-16-13-9-11(3)5-6-12(13)4/h5-6,9-10H,7-8H2,1-4H3.
What are the key properties of propan-2-yl 3-(2,5-dimethylphenoxy)propanoate?
propan-2-yl 3-(2,5-dimethylphenoxy)propanoate has a molecular weight of 236.31 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(2,5-dimethylphenoxy)propanoate is sourced from PubChem (CID 112722920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).