ethyl 4-cyclohexyl-4-oxobutanoate

C12H20O3 — CID 557942

IUPACethyl 4-cyclohexyl-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)C1CCCCC1
InChIInChI=1S/C12H20O3/c1-2-15-12(14)9-8-11(13)10-6-4-3-5-7-10/h10H,2-9H2,1H3
InChIKeyFCERNGANVYWSDA-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.48
Rot. Bonds5

About ethyl 4-cyclohexyl-4-oxobutanoate

ethyl 4-cyclohexyl-4-oxobutanoate (PubChem CID 557942) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl 4-cyclohexyl-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-cyclohexyl-4-oxobutanoate
PubChem CID557942
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl 4-cyclohexyl-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)C1CCCCC1
InChIInChI=1S/C12H20O3/c1-2-15-12(14)9-8-11(13)10-6-4-3-5-7-10/h10H,2-9H2,1H3
InChIKeyFCERNGANVYWSDA-UHFFFAOYSA-N
XLogP2.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyclohexyl-4-oxobutanoate?
The IUPAC name of ethyl 4-cyclohexyl-4-oxobutanoate (CID 557942) is ethyl 4-cyclohexyl-4-oxobutanoate.
What is the SMILES notation for ethyl 4-cyclohexyl-4-oxobutanoate?
The canonical SMILES for ethyl 4-cyclohexyl-4-oxobutanoate is CCOC(=O)CCC(=O)C1CCCCC1.
What is the InChIKey of ethyl 4-cyclohexyl-4-oxobutanoate?
The InChIKey is FCERNGANVYWSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-2-15-12(14)9-8-11(13)10-6-4-3-5-7-10/h10H,2-9H2,1H3.
What are the key properties of ethyl 4-cyclohexyl-4-oxobutanoate?
ethyl 4-cyclohexyl-4-oxobutanoate has a molecular weight of 212.29 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclohexyl-4-oxobutanoate is sourced from PubChem (CID 557942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).