ethyl 2-(4-formyl-2-methylphenoxy)-2-methylpropanoate

C14H18O4 — CID 18448413

IUPACethyl 2-(4-formyl-2-methylphenoxy)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(C=O)cc1C
InChIInChI=1S/C14H18O4/c1-5-17-13(16)14(3,4)18-12-7-6-11(9-15)8-10(12)2/h6-9H,5H2,1-4H3
InChIKeyLGFLIRUIOHPEKX-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.53
Rot. Bonds5

About ethyl 2-(4-formyl-2-methylphenoxy)-2-methylpropanoate

ethyl 2-(4-formyl-2-methylphenoxy)-2-methylpropanoate (PubChem CID 18448413) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is ethyl 2-(4-formyl-2-methylphenoxy)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(4-formyl-2-methylphenoxy)-2-methylpropanoate
PubChem CID18448413
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Nameethyl 2-(4-formyl-2-methylphenoxy)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(C=O)cc1C
InChIInChI=1S/C14H18O4/c1-5-17-13(16)14(3,4)18-12-7-6-11(9-15)8-10(12)2/h6-9H,5H2,1-4H3
InChIKeyLGFLIRUIOHPEKX-UHFFFAOYSA-N
XLogP2.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.53
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

4-Ethoxybenzaldehyde
CID 24834
2-Hydroxy-1-(4-(hydroxyethoxy)phenyl)-2-methyl-1-propanone
CID 86266
Ethyl 4-ethoxybenzoate
CID 90232
Acetic acid, 2-(2-formylphenoxy)-
CID 46533
Benzaldehyde, 4-(acetyloxy)-
CID 70144
Demethoxyencecalin
CID 177040
4-Propoxybenzaldehyde
CID 79812
(p-Acetylphenoxy)acetic acid
CID 74655
4-Isopropoxybenzaldehyde
CID 250077
1-(4-(Acetyloxy)-3-((acetyloxy)methyl)phenyl)ethanone
CID 154871
Benzoic acid, 4-methoxy-, carboxymethyl ester
CID 193458
Ethyl 4-oxo-4H-1-benzopyran-2-carboxylate
CID 26861

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-formyl-2-methylphenoxy)-2-methylpropanoate?
The IUPAC name of ethyl 2-(4-formyl-2-methylphenoxy)-2-methylpropanoate (CID 18448413) is ethyl 2-(4-formyl-2-methylphenoxy)-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(4-formyl-2-methylphenoxy)-2-methylpropanoate?
The canonical SMILES for ethyl 2-(4-formyl-2-methylphenoxy)-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc(C=O)cc1C.
What is the InChIKey of ethyl 2-(4-formyl-2-methylphenoxy)-2-methylpropanoate?
The InChIKey is LGFLIRUIOHPEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-5-17-13(16)14(3,4)18-12-7-6-11(9-15)8-10(12)2/h6-9H,5H2,1-4H3.
What are the key properties of ethyl 2-(4-formyl-2-methylphenoxy)-2-methylpropanoate?
ethyl 2-(4-formyl-2-methylphenoxy)-2-methylpropanoate has a molecular weight of 250.29 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-formyl-2-methylphenoxy)-2-methylpropanoate is sourced from PubChem (CID 18448413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).