ethyl 2-butyl-4-oxocyclohex-2-ene-1-carboxylate

C13H20O3 — CID 12682296

IUPACethyl 2-butyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCCCC1=CC(=O)CCC1C(=O)OCC
InChIInChI=1S/C13H20O3/c1-3-5-6-10-9-11(14)7-8-12(10)13(15)16-4-2/h9,12H,3-8H2,1-2H3
InChIKeyBCUKQEHUPIYOKF-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.65
Rot. Bonds5

About ethyl 2-butyl-4-oxocyclohex-2-ene-1-carboxylate

ethyl 2-butyl-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 12682296) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl 2-butyl-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-butyl-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID12682296
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nameethyl 2-butyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCCCC1=CC(=O)CCC1C(=O)OCC
InChIInChI=1S/C13H20O3/c1-3-5-6-10-9-11(14)7-8-12(10)13(15)16-4-2/h9,12H,3-8H2,1-2H3
InChIKeyBCUKQEHUPIYOKF-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-butyl-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl 2-butyl-4-oxocyclohex-2-ene-1-carboxylate (CID 12682296) is ethyl 2-butyl-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 2-butyl-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl 2-butyl-4-oxocyclohex-2-ene-1-carboxylate is CCCCC1=CC(=O)CCC1C(=O)OCC.
What is the InChIKey of ethyl 2-butyl-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is BCUKQEHUPIYOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-3-5-6-10-9-11(14)7-8-12(10)13(15)16-4-2/h9,12H,3-8H2,1-2H3.
What are the key properties of ethyl 2-butyl-4-oxocyclohex-2-ene-1-carboxylate?
ethyl 2-butyl-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butyl-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 12682296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).