methyl 2-(5-ethyl-2-formylphenoxy)propanoate

C13H16O4 — CID 54200069

IUPACmethyl 2-(5-ethyl-2-formylphenoxy)propanoate
SMILESCCc1ccc(C=O)c(OC(C)C(=O)OC)c1
InChIInChI=1S/C13H16O4/c1-4-10-5-6-11(8-14)12(7-10)17-9(2)13(15)16-3/h5-9H,4H2,1-3H3
InChIKeyPOPDFZGXJNYJDZ-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.00
Rot. Bonds5

About methyl 2-(5-ethyl-2-formylphenoxy)propanoate

methyl 2-(5-ethyl-2-formylphenoxy)propanoate (PubChem CID 54200069) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 2-(5-ethyl-2-formylphenoxy)propanoate.

Molecular Properties

Compound Namemethyl 2-(5-ethyl-2-formylphenoxy)propanoate
PubChem CID54200069
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl 2-(5-ethyl-2-formylphenoxy)propanoate
SMILESCCc1ccc(C=O)c(OC(C)C(=O)OC)c1
InChIInChI=1S/C13H16O4/c1-4-10-5-6-11(8-14)12(7-10)17-9(2)13(15)16-3/h5-9H,4H2,1-3H3
InChIKeyPOPDFZGXJNYJDZ-UHFFFAOYSA-N
XLogP2.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-formyl-5-methylphenoxy)propanoate
CID 23286419
N-ethyl-2-(2-formyl-5-methoxyphenoxy)propanamide
CID 61267753
methyl (2R)-2-(2-ethylphenoxy)propanoate
CID 103337851
methyl 2-(2-ethylphenoxy)propanoate
CID 60643103
(2S)-2-(4-ethyl-2-methoxyphenoxy)propanoic acid
CID 107663541
methyl (2R)-2-(5-bromo-4-formyl-2-methoxyphenoxy)propanoate
CID 42573582
[4-ethyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 18510202
2-(2-formyl-5-methoxyphenoxy)-N-pentylpropanamide
CID 61267567
2-(2-formyl-5-methoxyphenoxy)-N-(2-methylpropyl)propanamide
CID 61269972
2-(2-formyl-5-methoxyphenoxy)-N-(3-methylbutyl)propanamide
CID 61267937
2-(1-chloro-2-oxopropyl)-4-ethylbenzaldehyde
CID 131594697
2-(5-bromo-2-formylphenoxy)propanoic acid
CID 175669416

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-ethyl-2-formylphenoxy)propanoate?
The IUPAC name of methyl 2-(5-ethyl-2-formylphenoxy)propanoate (CID 54200069) is methyl 2-(5-ethyl-2-formylphenoxy)propanoate.
What is the SMILES notation for methyl 2-(5-ethyl-2-formylphenoxy)propanoate?
The canonical SMILES for methyl 2-(5-ethyl-2-formylphenoxy)propanoate is CCc1ccc(C=O)c(OC(C)C(=O)OC)c1.
What is the InChIKey of methyl 2-(5-ethyl-2-formylphenoxy)propanoate?
The InChIKey is POPDFZGXJNYJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-4-10-5-6-11(8-14)12(7-10)17-9(2)13(15)16-3/h5-9H,4H2,1-3H3.
What are the key properties of methyl 2-(5-ethyl-2-formylphenoxy)propanoate?
methyl 2-(5-ethyl-2-formylphenoxy)propanoate has a molecular weight of 236.27 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-ethyl-2-formylphenoxy)propanoate is sourced from PubChem (CID 54200069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).