butyl 4-cyclohexyl-4-oxobutanoate

C14H24O3 — CID 54430098

IUPACbutyl 4-cyclohexyl-4-oxobutanoate
SMILESCCCCOC(=O)CCC(=O)C1CCCCC1
InChIInChI=1S/C14H24O3/c1-2-3-11-17-14(16)10-9-13(15)12-7-5-4-6-8-12/h12H,2-11H2,1H3
InChIKeyWGWRJAFRLQVTOW-UHFFFAOYSA-N
MW240.34 g/mol
LogP3.26
Rot. Bonds7

About butyl 4-cyclohexyl-4-oxobutanoate

butyl 4-cyclohexyl-4-oxobutanoate (PubChem CID 54430098) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is butyl 4-cyclohexyl-4-oxobutanoate.

Molecular Properties

Compound Namebutyl 4-cyclohexyl-4-oxobutanoate
PubChem CID54430098
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Namebutyl 4-cyclohexyl-4-oxobutanoate
SMILESCCCCOC(=O)CCC(=O)C1CCCCC1
InChIInChI=1S/C14H24O3/c1-2-3-11-17-14(16)10-9-13(15)12-7-5-4-6-8-12/h12H,2-11H2,1H3
InChIKeyWGWRJAFRLQVTOW-UHFFFAOYSA-N
XLogP3.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 4-cyclohexyl-4-oxobutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl 4-cyclohexyl-4-oxobutanoate?
The IUPAC name of butyl 4-cyclohexyl-4-oxobutanoate (CID 54430098) is butyl 4-cyclohexyl-4-oxobutanoate.
What is the SMILES notation for butyl 4-cyclohexyl-4-oxobutanoate?
The canonical SMILES for butyl 4-cyclohexyl-4-oxobutanoate is CCCCOC(=O)CCC(=O)C1CCCCC1.
What is the InChIKey of butyl 4-cyclohexyl-4-oxobutanoate?
The InChIKey is WGWRJAFRLQVTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-2-3-11-17-14(16)10-9-13(15)12-7-5-4-6-8-12/h12H,2-11H2,1H3.
What are the key properties of butyl 4-cyclohexyl-4-oxobutanoate?
butyl 4-cyclohexyl-4-oxobutanoate has a molecular weight of 240.34 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-cyclohexyl-4-oxobutanoate is sourced from PubChem (CID 54430098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).