4-(2-Formyl-3-methyl-phenoxy)-butyric acid ethyl ester

HCID 57586453

Notes Reactions

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Basic information

Standard SMILES: CCOC(=O)CCCOc1cccc(C)c1C=O
InChIKey: LXEYCWSLJPRGMU-UHFFFAOYSA-N
Molecular formula: C14H18O4
Average molar mass: 250.29 g/mol
Monoisotopic mass: 250.12050905

Names & identifiers

Preferred name: 4-(2-Formyl-3-methyl-phenoxy)-butyric acid ethyl ester
IUPAC: ethyl 4-(2-formyl-3-methylphenoxy)butanoate

Names & synonyms

1123157-53-8SCHEMBL200763LXEYCWSLJPRGMU-UHFFFAOYSA-NDB-1088374-(2-formyl-3-methyl-phenoxy)-butyric acid ethyl ester

Database identifiers

PubChem CID: 57586453

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 52.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 8
Heavy atoms: 18
Formal charge: 0
Complexity: 265

Related reactions

7 records

New reaction record

HRID 313107As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 320511As productTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 416956As productuspto-grants-2012_01

HRID 418056As productuspto-grants-2012_01

HRID 420341As productuspto-grants-2012_01

HRID 1670061As productuspto-grants-2011_08

HRID 2336335As productTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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