ethyl 4-cyclohexyl-2,4-dioxobutanoate

C12H18O4 — CID 23005470

IUPACethyl 4-cyclohexyl-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)C1CCCCC1
InChIInChI=1S/C12H18O4/c1-2-16-12(15)11(14)8-10(13)9-6-4-3-5-7-9/h9H,2-8H2,1H3
InChIKeyAENZJLQZKJPTQT-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.66
Rot. Bonds5

About ethyl 4-cyclohexyl-2,4-dioxobutanoate

ethyl 4-cyclohexyl-2,4-dioxobutanoate (PubChem CID 23005470) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is ethyl 4-cyclohexyl-2,4-dioxobutanoate.

Molecular Properties

Compound Nameethyl 4-cyclohexyl-2,4-dioxobutanoate
PubChem CID23005470
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nameethyl 4-cyclohexyl-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)C1CCCCC1
InChIInChI=1S/C12H18O4/c1-2-16-12(15)11(14)8-10(13)9-6-4-3-5-7-9/h9H,2-8H2,1H3
InChIKeyAENZJLQZKJPTQT-UHFFFAOYSA-N
XLogP1.66
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-cyclohexyl-2,4-dioxobutanoate 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 ethyl 4-cyclohexyl-2,4-dioxobutanoate?
The IUPAC name of ethyl 4-cyclohexyl-2,4-dioxobutanoate (CID 23005470) is ethyl 4-cyclohexyl-2,4-dioxobutanoate.
What is the SMILES notation for ethyl 4-cyclohexyl-2,4-dioxobutanoate?
The canonical SMILES for ethyl 4-cyclohexyl-2,4-dioxobutanoate is CCOC(=O)C(=O)CC(=O)C1CCCCC1.
What is the InChIKey of ethyl 4-cyclohexyl-2,4-dioxobutanoate?
The InChIKey is AENZJLQZKJPTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-2-16-12(15)11(14)8-10(13)9-6-4-3-5-7-9/h9H,2-8H2,1H3.
What are the key properties of ethyl 4-cyclohexyl-2,4-dioxobutanoate?
ethyl 4-cyclohexyl-2,4-dioxobutanoate has a molecular weight of 226.27 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclohexyl-2,4-dioxobutanoate is sourced from PubChem (CID 23005470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).