2-[(2E)-2-(2-ethoxyethylidene)-3-oxocyclopentyl]propanoic acid

C12H18O4 — CID 69090865

IUPAC2-[(2E)-2-(2-ethoxyethylidene)-3-oxocyclopentyl]propanoic acid
SMILESCCOC/C=C1/C(=O)CCC1C(C)C(=O)O
InChIInChI=1S/C12H18O4/c1-3-16-7-6-10-9(4-5-11(10)13)8(2)12(14)15/h6,8-9H,3-5,7H2,1-2H3,(H,14,15)/b10-6+
InChIKeyLAXGOMPGEOEEHM-UXBLZVDNSA-N
MW226.27 g/mol
LogP1.65
Rot. Bonds5

About 2-[(2E)-2-(2-ethoxyethylidene)-3-oxocyclopentyl]propanoic acid

2-[(2E)-2-(2-ethoxyethylidene)-3-oxocyclopentyl]propanoic acid (PubChem CID 69090865) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 2-[(2E)-2-(2-ethoxyethylidene)-3-oxocyclopentyl]propanoic acid.

Molecular Properties

Compound Name2-[(2E)-2-(2-ethoxyethylidene)-3-oxocyclopentyl]propanoic acid
PubChem CID69090865
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name2-[(2E)-2-(2-ethoxyethylidene)-3-oxocyclopentyl]propanoic acid
SMILESCCOC/C=C1/C(=O)CCC1C(C)C(=O)O
InChIInChI=1S/C12H18O4/c1-3-16-7-6-10-9(4-5-11(10)13)8(2)12(14)15/h6,8-9H,3-5,7H2,1-2H3,(H,14,15)/b10-6+
InChIKeyLAXGOMPGEOEEHM-UXBLZVDNSA-N
XLogP1.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-(2-ethoxyethylidene)-3-oxocyclopentyl]propanoic acid?
The IUPAC name of 2-[(2E)-2-(2-ethoxyethylidene)-3-oxocyclopentyl]propanoic acid (CID 69090865) is 2-[(2E)-2-(2-ethoxyethylidene)-3-oxocyclopentyl]propanoic acid.
What is the SMILES notation for 2-[(2E)-2-(2-ethoxyethylidene)-3-oxocyclopentyl]propanoic acid?
The canonical SMILES for 2-[(2E)-2-(2-ethoxyethylidene)-3-oxocyclopentyl]propanoic acid is CCOC/C=C1/C(=O)CCC1C(C)C(=O)O.
What is the InChIKey of 2-[(2E)-2-(2-ethoxyethylidene)-3-oxocyclopentyl]propanoic acid?
The InChIKey is LAXGOMPGEOEEHM-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-16-7-6-10-9(4-5-11(10)13)8(2)12(14)15/h6,8-9H,3-5,7H2,1-2H3,(H,14,15)/b10-6+.
What are the key properties of 2-[(2E)-2-(2-ethoxyethylidene)-3-oxocyclopentyl]propanoic acid?
2-[(2E)-2-(2-ethoxyethylidene)-3-oxocyclopentyl]propanoic acid has a molecular weight of 226.27 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-(2-ethoxyethylidene)-3-oxocyclopentyl]propanoic acid is sourced from PubChem (CID 69090865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).