ethyl (2E)-2-(4-oxocyclopent-2-en-1-ylidene)acetate

C9H10O3 — CID 10797131

IUPACethyl (2E)-2-(4-oxocyclopent-2-en-1-ylidene)acetate
SMILESCCOC(=O)/C=C1/C=CC(=O)C1
InChIInChI=1S/C9H10O3/c1-2-12-9(11)6-7-3-4-8(10)5-7/h3-4,6H,2,5H2,1H3/b7-6-
InChIKeyDAICLXPKFKNWMS-SREVYHEPSA-N
MW166.18 g/mol
LogP1.00
Rot. Bonds2

About ethyl (2E)-2-(4-oxocyclopent-2-en-1-ylidene)acetate

ethyl (2E)-2-(4-oxocyclopent-2-en-1-ylidene)acetate (PubChem CID 10797131) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is ethyl (2E)-2-(4-oxocyclopent-2-en-1-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(4-oxocyclopent-2-en-1-ylidene)acetate
PubChem CID10797131
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Nameethyl (2E)-2-(4-oxocyclopent-2-en-1-ylidene)acetate
SMILESCCOC(=O)/C=C1/C=CC(=O)C1
InChIInChI=1S/C9H10O3/c1-2-12-9(11)6-7-3-4-8(10)5-7/h3-4,6H,2,5H2,1H3/b7-6-
InChIKeyDAICLXPKFKNWMS-SREVYHEPSA-N
XLogP1.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.00
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 (2E)-2-(4-oxocyclopent-2-en-1-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(4-oxocyclopent-2-en-1-ylidene)acetate (CID 10797131) is ethyl (2E)-2-(4-oxocyclopent-2-en-1-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(4-oxocyclopent-2-en-1-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(4-oxocyclopent-2-en-1-ylidene)acetate is CCOC(=O)/C=C1/C=CC(=O)C1.
What is the InChIKey of ethyl (2E)-2-(4-oxocyclopent-2-en-1-ylidene)acetate?
The InChIKey is DAICLXPKFKNWMS-SREVYHEPSA-N. The full InChI is InChI=1S/C9H10O3/c1-2-12-9(11)6-7-3-4-8(10)5-7/h3-4,6H,2,5H2,1H3/b7-6-.
What are the key properties of ethyl (2E)-2-(4-oxocyclopent-2-en-1-ylidene)acetate?
ethyl (2E)-2-(4-oxocyclopent-2-en-1-ylidene)acetate has a molecular weight of 166.18 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(4-oxocyclopent-2-en-1-ylidene)acetate is sourced from PubChem (CID 10797131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).