HomeMCPWorkbenchSkills
HomeWorkbenchNotificationsMe
Huagongshe Open Program：[email protected]AI access: llms.txt · MCP GuidePrivacy Policy · Terms of Service · Supportv1.7.8
  1. Home
  2. /Compound

Ethyl beta-(trans-4-pentylcyclohexyl)propionate

HCID 20162037
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
CCCCCC1CCC(CCC(=O)OCC)CC1
InChIKey
INSBMJUHYCFHTB-UHFFFAOYSA-N
Molecular formula
C16H30O2
Average molar mass
254.41 g/mol

Names & identifiers

Preferred name
Ethyl beta-(trans-4-pentylcyclohexyl)propionate
IUPAC
ethyl 3-(4-pentylcyclohexyl)propanoate

Names & synonyms

SCHEMBL10793775SCHEMBL10793779INSBMJUHYCFHTB-SHTZXODSSA-Nethyl beta-(trans-4-pentylcyclohexyl)propionate

Database identifiers

PubChem CID
20162037

Properties

Computed structural properties

XLogP
5.9
Topological polar surface area
26.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
9
Heavy atoms
18
Formal charge
0
Complexity
217

Related reactions

2 records
New reaction record
HRID 1230442 reaction equation
HRID 1230442As productTraining data from https://doi.org/10.1039/C8SC04228D (5/10)
HRID 1239498 reaction equation
HRID 1239498As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

Compound notes

Loading…

On this pageBasic informationNames & identifiersPropertiesRelated reactionsCompound notes