ethyl 3-methylidene-4-oxocyclopentane-1-carboxylate

C9H12O3 — CID 24837233

IUPACethyl 3-methylidene-4-oxocyclopentane-1-carboxylate
SMILESC=C1CC(C(=O)OCC)CC1=O
InChIInChI=1S/C9H12O3/c1-3-12-9(11)7-4-6(2)8(10)5-7/h7H,2-5H2,1H3
InChIKeyZXZRWMGZMHIJJI-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.08
Rot. Bonds2

About ethyl 3-methylidene-4-oxocyclopentane-1-carboxylate

ethyl 3-methylidene-4-oxocyclopentane-1-carboxylate (PubChem CID 24837233) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is ethyl 3-methylidene-4-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-methylidene-4-oxocyclopentane-1-carboxylate
PubChem CID24837233
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Nameethyl 3-methylidene-4-oxocyclopentane-1-carboxylate
SMILESC=C1CC(C(=O)OCC)CC1=O
InChIInChI=1S/C9H12O3/c1-3-12-9(11)7-4-6(2)8(10)5-7/h7H,2-5H2,1H3
InChIKeyZXZRWMGZMHIJJI-UHFFFAOYSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.08
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 3-methylidene-4-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl 3-methylidene-4-oxocyclopentane-1-carboxylate (CID 24837233) is ethyl 3-methylidene-4-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 3-methylidene-4-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl 3-methylidene-4-oxocyclopentane-1-carboxylate is C=C1CC(C(=O)OCC)CC1=O.
What is the InChIKey of ethyl 3-methylidene-4-oxocyclopentane-1-carboxylate?
The InChIKey is ZXZRWMGZMHIJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-3-12-9(11)7-4-6(2)8(10)5-7/h7H,2-5H2,1H3.
What are the key properties of ethyl 3-methylidene-4-oxocyclopentane-1-carboxylate?
ethyl 3-methylidene-4-oxocyclopentane-1-carboxylate has a molecular weight of 168.19 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methylidene-4-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 24837233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).