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

C12H18O3 — CID 121000789

IUPACethyl (2Z)-2-(5-ethyl-2-oxocyclohexylidene)acetate
SMILESCCOC(=O)/C=C1/CC(CC)CCC1=O
InChIInChI=1S/C12H18O3/c1-3-9-5-6-11(13)10(7-9)8-12(14)15-4-2/h8-9H,3-7H2,1-2H3/b10-8-
InChIKeyPAADGUVGZPIIGR-NTMALXAHSA-N
MW210.27 g/mol
LogP2.26
Rot. Bonds3

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

ethyl (2Z)-2-(5-ethyl-2-oxocyclohexylidene)acetate (PubChem CID 121000789) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethyl (2Z)-2-(5-ethyl-2-oxocyclohexylidene)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-(5-ethyl-2-oxocyclohexylidene)acetate
PubChem CID121000789
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameethyl (2Z)-2-(5-ethyl-2-oxocyclohexylidene)acetate
SMILESCCOC(=O)/C=C1/CC(CC)CCC1=O
InChIInChI=1S/C12H18O3/c1-3-9-5-6-11(13)10(7-9)8-12(14)15-4-2/h8-9H,3-7H2,1-2H3/b10-8-
InChIKeyPAADGUVGZPIIGR-NTMALXAHSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(5-ethyl-2-oxocyclohexylidene)acetate?
The IUPAC name of ethyl (2Z)-2-(5-ethyl-2-oxocyclohexylidene)acetate (CID 121000789) is ethyl (2Z)-2-(5-ethyl-2-oxocyclohexylidene)acetate.
What is the SMILES notation for ethyl (2Z)-2-(5-ethyl-2-oxocyclohexylidene)acetate?
The canonical SMILES for ethyl (2Z)-2-(5-ethyl-2-oxocyclohexylidene)acetate is CCOC(=O)/C=C1/CC(CC)CCC1=O.
What is the InChIKey of ethyl (2Z)-2-(5-ethyl-2-oxocyclohexylidene)acetate?
The InChIKey is PAADGUVGZPIIGR-NTMALXAHSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-9-5-6-11(13)10(7-9)8-12(14)15-4-2/h8-9H,3-7H2,1-2H3/b10-8-.
What are the key properties of ethyl (2Z)-2-(5-ethyl-2-oxocyclohexylidene)acetate?
ethyl (2Z)-2-(5-ethyl-2-oxocyclohexylidene)acetate has a molecular weight of 210.27 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(5-ethyl-2-oxocyclohexylidene)acetate is sourced from PubChem (CID 121000789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).