ethyl 2-(4-ethylcyclohexanecarbonyl)pentanoate

C16H28O3 — CID 83049003

IUPACethyl 2-(4-ethylcyclohexanecarbonyl)pentanoate
SMILESCCCC(C(=O)OCC)C(=O)C1CCC(CC)CC1
InChIInChI=1S/C16H28O3/c1-4-7-14(16(18)19-6-3)15(17)13-10-8-12(5-2)9-11-13/h12-14H,4-11H2,1-3H3
InChIKeySLLJDZBAOLCWLA-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.75
Rot. Bonds7

About ethyl 2-(4-ethylcyclohexanecarbonyl)pentanoate

ethyl 2-(4-ethylcyclohexanecarbonyl)pentanoate (PubChem CID 83049003) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is ethyl 2-(4-ethylcyclohexanecarbonyl)pentanoate.

Molecular Properties

Compound Nameethyl 2-(4-ethylcyclohexanecarbonyl)pentanoate
PubChem CID83049003
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Nameethyl 2-(4-ethylcyclohexanecarbonyl)pentanoate
SMILESCCCC(C(=O)OCC)C(=O)C1CCC(CC)CC1
InChIInChI=1S/C16H28O3/c1-4-7-14(16(18)19-6-3)15(17)13-10-8-12(5-2)9-11-13/h12-14H,4-11H2,1-3H3
InChIKeySLLJDZBAOLCWLA-UHFFFAOYSA-N
XLogP3.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 2-(4-ethylcyclohexanecarbonyl)pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(cyclopropanecarbonyl)pentanoate
CID 83049474
ethyl 2-(4-methylcyclohexanecarbonyl)pentanoate
CID 83049892
ethyl 2-(cyclooctanecarbonyl)pentanoate
CID 83043739
ethyl 2-(oxane-4-carbonyl)pentanoate
CID 83048896
4-cyclopropyl-2-ethoxycarbonylbutanoic acid
CID 103973612
ethyl 2-(3-methylcyclopentanecarbonyl)butanoate
CID 65413196
ethyl 2-[(4-ethylcyclohexyl)-methylamino]pentanoate
CID 83041492
ethyl 2-(2,2-dicyclopropylacetyl)pentanoate
CID 112743767
tert-butyl 3-(4-ethylcyclohexyl)-2-methyl-3-oxopropanoate
CID 66339441
2-(cyclopropanecarbonyl)hexanethioic S-acid
CID 135222737
2-amino-1-(4-ethylcyclohexyl)pent-4-yn-1-one
CID 116606671
ethyl 3-cyclopropyl-2-diethoxyphosphoryl-3-oxopropanoate
CID 86612914

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-ethylcyclohexanecarbonyl)pentanoate?
The IUPAC name of ethyl 2-(4-ethylcyclohexanecarbonyl)pentanoate (CID 83049003) is ethyl 2-(4-ethylcyclohexanecarbonyl)pentanoate.
What is the SMILES notation for ethyl 2-(4-ethylcyclohexanecarbonyl)pentanoate?
The canonical SMILES for ethyl 2-(4-ethylcyclohexanecarbonyl)pentanoate is CCCC(C(=O)OCC)C(=O)C1CCC(CC)CC1.
What is the InChIKey of ethyl 2-(4-ethylcyclohexanecarbonyl)pentanoate?
The InChIKey is SLLJDZBAOLCWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-4-7-14(16(18)19-6-3)15(17)13-10-8-12(5-2)9-11-13/h12-14H,4-11H2,1-3H3.
What are the key properties of ethyl 2-(4-ethylcyclohexanecarbonyl)pentanoate?
ethyl 2-(4-ethylcyclohexanecarbonyl)pentanoate has a molecular weight of 268.40 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethylcyclohexanecarbonyl)pentanoate is sourced from PubChem (CID 83049003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).