1-(2-Ethyl-butyl)-cyclohexanecarboxylic acid ethyl ester

HCID 44548657

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: CCOC(=O)C1(CC(CC)CC)CCCCC1
InChIKey: XGIGOCDQRIYSLE-UHFFFAOYSA-N
Molecular formula: C15H28O2
Average molar mass: 240.38 g/mol

Names & identifiers

Preferred name: 1-(2-Ethyl-butyl)-cyclohexanecarboxylic acid ethyl ester
IUPAC: ethyl 1-(2-ethylbutyl)cyclohexane-1-carboxylate

Names & synonyms

SCHEMBL1421573XGIGOCDQRIYSLE-UHFFFAOYSA-N1-(2-ethyl-butyl)-cyclohexanecarboxylic acid ethyl ester

Database identifiers

PubChem CID: 44548657

Properties

Computed structural properties

XLogP: 5.2
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 7
Heavy atoms: 17
Formal charge: 0
Complexity: 225

Related reactions

6 records

New reaction record

HRID 149867 reaction equation

HRID 149867As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 187263 reaction equation

HRID 187263As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 656702 reaction equation

HRID 656702As productuspto-grants-2011_12

HRID 656703 reaction equation

HRID 656703As productuspto-grants-2011_12

HRID 656709 reaction equation

HRID 656709As reactantuspto-grants-2011_12

HRID 2321909 reaction equation

HRID 2321909As reactantTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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