ethyl 4-cyclopentylidene-3-oxobutanoate

C11H16O3 — CID 12590361

IUPACethyl 4-cyclopentylidene-3-oxobutanoate
SMILESCCOC(=O)CC(=O)C=C1CCCC1
InChIInChI=1S/C11H16O3/c1-2-14-11(13)8-10(12)7-9-5-3-4-6-9/h7H,2-6,8H2,1H3
InChIKeyILCQQYKWNMFSGQ-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.01
Rot. Bonds4

About ethyl 4-cyclopentylidene-3-oxobutanoate

ethyl 4-cyclopentylidene-3-oxobutanoate (PubChem CID 12590361) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl 4-cyclopentylidene-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-cyclopentylidene-3-oxobutanoate
PubChem CID12590361
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Nameethyl 4-cyclopentylidene-3-oxobutanoate
SMILESCCOC(=O)CC(=O)C=C1CCCC1
InChIInChI=1S/C11H16O3/c1-2-14-11(13)8-10(12)7-9-5-3-4-6-9/h7H,2-6,8H2,1H3
InChIKeyILCQQYKWNMFSGQ-UHFFFAOYSA-N
XLogP2.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyclopentylidene-3-oxobutanoate?
The IUPAC name of ethyl 4-cyclopentylidene-3-oxobutanoate (CID 12590361) is ethyl 4-cyclopentylidene-3-oxobutanoate.
What is the SMILES notation for ethyl 4-cyclopentylidene-3-oxobutanoate?
The canonical SMILES for ethyl 4-cyclopentylidene-3-oxobutanoate is CCOC(=O)CC(=O)C=C1CCCC1.
What is the InChIKey of ethyl 4-cyclopentylidene-3-oxobutanoate?
The InChIKey is ILCQQYKWNMFSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-2-14-11(13)8-10(12)7-9-5-3-4-6-9/h7H,2-6,8H2,1H3.
What are the key properties of ethyl 4-cyclopentylidene-3-oxobutanoate?
ethyl 4-cyclopentylidene-3-oxobutanoate has a molecular weight of 196.25 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclopentylidene-3-oxobutanoate is sourced from PubChem (CID 12590361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).