ethyl [(2E)-5-oxocyclooct-2-en-1-yl] carbonate

C11H16O4 — CID 90182572

IUPACethyl [(2E)-5-oxocyclooct-2-en-1-yl] carbonate
SMILESCCOC(=O)OC1/C=C\CC(=O)CCC1
InChIInChI=1S/C11H16O4/c1-2-14-11(13)15-10-7-3-5-9(12)6-4-8-10/h3,7,10H,2,4-6,8H2,1H3/b7-3-
InChIKeyNQUWKXZTBVMLOG-CLTKARDFSA-N
MW212.24 g/mol
LogP2.23
Rot. Bonds2

About ethyl [(2E)-5-oxocyclooct-2-en-1-yl] carbonate

ethyl [(2E)-5-oxocyclooct-2-en-1-yl] carbonate (PubChem CID 90182572) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is ethyl [(2E)-5-oxocyclooct-2-en-1-yl] carbonate.

Molecular Properties

Compound Nameethyl [(2E)-5-oxocyclooct-2-en-1-yl] carbonate
PubChem CID90182572
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Nameethyl [(2E)-5-oxocyclooct-2-en-1-yl] carbonate
SMILESCCOC(=O)OC1/C=C\CC(=O)CCC1
InChIInChI=1S/C11H16O4/c1-2-14-11(13)15-10-7-3-5-9(12)6-4-8-10/h3,7,10H,2,4-6,8H2,1H3/b7-3-
InChIKeyNQUWKXZTBVMLOG-CLTKARDFSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl [(2E)-5-oxocyclooct-2-en-1-yl] carbonate?
The IUPAC name of ethyl [(2E)-5-oxocyclooct-2-en-1-yl] carbonate (CID 90182572) is ethyl [(2E)-5-oxocyclooct-2-en-1-yl] carbonate.
What is the SMILES notation for ethyl [(2E)-5-oxocyclooct-2-en-1-yl] carbonate?
The canonical SMILES for ethyl [(2E)-5-oxocyclooct-2-en-1-yl] carbonate is CCOC(=O)OC1/C=C\CC(=O)CCC1.
What is the InChIKey of ethyl [(2E)-5-oxocyclooct-2-en-1-yl] carbonate?
The InChIKey is NQUWKXZTBVMLOG-CLTKARDFSA-N. The full InChI is InChI=1S/C11H16O4/c1-2-14-11(13)15-10-7-3-5-9(12)6-4-8-10/h3,7,10H,2,4-6,8H2,1H3/b7-3-.
What are the key properties of ethyl [(2E)-5-oxocyclooct-2-en-1-yl] carbonate?
ethyl [(2E)-5-oxocyclooct-2-en-1-yl] carbonate has a molecular weight of 212.24 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [(2E)-5-oxocyclooct-2-en-1-yl] carbonate is sourced from PubChem (CID 90182572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).