3-(3,4-diethyl-2-methoxyphenoxy)-3-oxopropanoic acid

C14H18O5 — CID 67244042

IUPAC3-(3,4-diethyl-2-methoxyphenoxy)-3-oxopropanoic acid
SMILESCCc1ccc(OC(=O)CC(=O)O)c(OC)c1CC
InChIInChI=1S/C14H18O5/c1-4-9-6-7-11(14(18-3)10(9)5-2)19-13(17)8-12(15)16/h6-7H,4-5,8H2,1-3H3,(H,15,16)
InChIKeyVEUCSHLLYDVTSK-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.20
Rot. Bonds6

About 3-(3,4-diethyl-2-methoxyphenoxy)-3-oxopropanoic acid

3-(3,4-diethyl-2-methoxyphenoxy)-3-oxopropanoic acid (PubChem CID 67244042) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 3-(3,4-diethyl-2-methoxyphenoxy)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(3,4-diethyl-2-methoxyphenoxy)-3-oxopropanoic acid
PubChem CID67244042
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name3-(3,4-diethyl-2-methoxyphenoxy)-3-oxopropanoic acid
SMILESCCc1ccc(OC(=O)CC(=O)O)c(OC)c1CC
InChIInChI=1S/C14H18O5/c1-4-9-6-7-11(14(18-3)10(9)5-2)19-13(17)8-12(15)16/h6-7H,4-5,8H2,1-3H3,(H,15,16)
InChIKeyVEUCSHLLYDVTSK-UHFFFAOYSA-N
XLogP2.20
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-diethyl-2-methoxyphenoxy)-3-oxopropanoic acid?
The IUPAC name of 3-(3,4-diethyl-2-methoxyphenoxy)-3-oxopropanoic acid (CID 67244042) is 3-(3,4-diethyl-2-methoxyphenoxy)-3-oxopropanoic acid.
What is the SMILES notation for 3-(3,4-diethyl-2-methoxyphenoxy)-3-oxopropanoic acid?
The canonical SMILES for 3-(3,4-diethyl-2-methoxyphenoxy)-3-oxopropanoic acid is CCc1ccc(OC(=O)CC(=O)O)c(OC)c1CC.
What is the InChIKey of 3-(3,4-diethyl-2-methoxyphenoxy)-3-oxopropanoic acid?
The InChIKey is VEUCSHLLYDVTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-4-9-6-7-11(14(18-3)10(9)5-2)19-13(17)8-12(15)16/h6-7H,4-5,8H2,1-3H3,(H,15,16).
What are the key properties of 3-(3,4-diethyl-2-methoxyphenoxy)-3-oxopropanoic acid?
3-(3,4-diethyl-2-methoxyphenoxy)-3-oxopropanoic acid has a molecular weight of 266.29 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-diethyl-2-methoxyphenoxy)-3-oxopropanoic acid is sourced from PubChem (CID 67244042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).