5-[p-(1-Cyclooctenyl)-phenoxy]-pentanoic acid ethyl ester

HCID 54374579

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: CCOC(=O)CCCCOc1ccc(C2=CCCCCCC2)cc1
InChIKey: UVPAOZSGCGLIJK-UHFFFAOYSA-N
Molecular formula: C21H30O3
Average molar mass: 330.5 g/mol
Monoisotopic mass: 330.21949481

Names & identifiers

Preferred name: 5-[p-(1-Cyclooctenyl)-phenoxy]-pentanoic acid ethyl ester
IUPAC: ethyl 5-[4-(cycloocten-1-yl)phenoxy]pentanoate

Names & synonyms

SCHEMBL11721494UVPAOZSGCGLIJK-UHFFFAOYSA-N5-[p-(1-cyclooctenyl)-phenoxy]-pentanoic acid ethyl ester

Database identifiers

PubChem CID: 54374579

Properties

Computed structural properties

XLogP: 5.6
Topological polar surface area: 35.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 9
Heavy atoms: 24
Formal charge: 0
Complexity: 381

Related reactions

6 records

New reaction record

HRID 114854 reaction equation

HRID 114854As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 597304 reaction equation

HRID 597304As productuspto-grants-1977_03

HRID 597305 reaction equation

HRID 597305As reactantuspto-grants-1977_03

HRID 597306 reaction equation

HRID 597306As reactantuspto-grants-1977_03

HRID 954105 reaction equation

HRID 954105As reactantValidation data from https://doi.org/10.1039/C8SC04228D

HRID 1565476 reaction equation

HRID 1565476As productTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

Compound notes

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