1-(5-ethyl-2-oxocyclohexylidene)ethyl acetate

C12H18O3 — CID 174440121

IUPAC1-(5-ethyl-2-oxocyclohexylidene)ethyl acetate
SMILESCCC1CCC(=O)C(=C(C)OC(C)=O)C1
InChIInChI=1S/C12H18O3/c1-4-10-5-6-12(14)11(7-10)8(2)15-9(3)13/h10H,4-7H2,1-3H3
InChIKeyZNGGSVPUTHSXMJ-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.60
Rot. Bonds2

About 1-(5-ethyl-2-oxocyclohexylidene)ethyl acetate

1-(5-ethyl-2-oxocyclohexylidene)ethyl acetate (PubChem CID 174440121) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 1-(5-ethyl-2-oxocyclohexylidene)ethyl acetate.

Molecular Properties

Compound Name1-(5-ethyl-2-oxocyclohexylidene)ethyl acetate
PubChem CID174440121
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name1-(5-ethyl-2-oxocyclohexylidene)ethyl acetate
SMILESCCC1CCC(=O)C(=C(C)OC(C)=O)C1
InChIInChI=1S/C12H18O3/c1-4-10-5-6-12(14)11(7-10)8(2)15-9(3)13/h10H,4-7H2,1-3H3
InChIKeyZNGGSVPUTHSXMJ-UHFFFAOYSA-N
XLogP2.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-2-oxocyclohexylidene)ethyl acetate?
The IUPAC name of 1-(5-ethyl-2-oxocyclohexylidene)ethyl acetate (CID 174440121) is 1-(5-ethyl-2-oxocyclohexylidene)ethyl acetate.
What is the SMILES notation for 1-(5-ethyl-2-oxocyclohexylidene)ethyl acetate?
The canonical SMILES for 1-(5-ethyl-2-oxocyclohexylidene)ethyl acetate is CCC1CCC(=O)C(=C(C)OC(C)=O)C1.
What is the InChIKey of 1-(5-ethyl-2-oxocyclohexylidene)ethyl acetate?
The InChIKey is ZNGGSVPUTHSXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-10-5-6-12(14)11(7-10)8(2)15-9(3)13/h10H,4-7H2,1-3H3.
What are the key properties of 1-(5-ethyl-2-oxocyclohexylidene)ethyl acetate?
1-(5-ethyl-2-oxocyclohexylidene)ethyl acetate has a molecular weight of 210.27 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-2-oxocyclohexylidene)ethyl acetate is sourced from PubChem (CID 174440121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).