2-methoxyethyl 2,3-diethyl-3-hydroxy-5-oxocyclopentene-1-carboxylate

C13H20O5 — CID 11436779

IUPAC2-methoxyethyl 2,3-diethyl-3-hydroxy-5-oxocyclopentene-1-carboxylate
SMILESCCC1=C(C(=O)OCCOC)C(=O)CC1(O)CC
InChIInChI=1S/C13H20O5/c1-4-9-11(12(15)18-7-6-17-3)10(14)8-13(9,16)5-2/h16H,4-8H2,1-3H3
InChIKeyDPEZQCKNKPLRCR-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.00
Rot. Bonds6

About 2-methoxyethyl 2,3-diethyl-3-hydroxy-5-oxocyclopentene-1-carboxylate

2-methoxyethyl 2,3-diethyl-3-hydroxy-5-oxocyclopentene-1-carboxylate (PubChem CID 11436779) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-methoxyethyl 2,3-diethyl-3-hydroxy-5-oxocyclopentene-1-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 2,3-diethyl-3-hydroxy-5-oxocyclopentene-1-carboxylate
PubChem CID11436779
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name2-methoxyethyl 2,3-diethyl-3-hydroxy-5-oxocyclopentene-1-carboxylate
SMILESCCC1=C(C(=O)OCCOC)C(=O)CC1(O)CC
InChIInChI=1S/C13H20O5/c1-4-9-11(12(15)18-7-6-17-3)10(14)8-13(9,16)5-2/h16H,4-8H2,1-3H3
InChIKeyDPEZQCKNKPLRCR-UHFFFAOYSA-N
XLogP1.00
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-methoxyethyl 2,3-diethyl-3-hydroxy-5-oxocyclopentene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2,3-diethyl-3-hydroxy-5-oxocyclopentene-1-carboxylate?
The IUPAC name of 2-methoxyethyl 2,3-diethyl-3-hydroxy-5-oxocyclopentene-1-carboxylate (CID 11436779) is 2-methoxyethyl 2,3-diethyl-3-hydroxy-5-oxocyclopentene-1-carboxylate.
What is the SMILES notation for 2-methoxyethyl 2,3-diethyl-3-hydroxy-5-oxocyclopentene-1-carboxylate?
The canonical SMILES for 2-methoxyethyl 2,3-diethyl-3-hydroxy-5-oxocyclopentene-1-carboxylate is CCC1=C(C(=O)OCCOC)C(=O)CC1(O)CC.
What is the InChIKey of 2-methoxyethyl 2,3-diethyl-3-hydroxy-5-oxocyclopentene-1-carboxylate?
The InChIKey is DPEZQCKNKPLRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-4-9-11(12(15)18-7-6-17-3)10(14)8-13(9,16)5-2/h16H,4-8H2,1-3H3.
What are the key properties of 2-methoxyethyl 2,3-diethyl-3-hydroxy-5-oxocyclopentene-1-carboxylate?
2-methoxyethyl 2,3-diethyl-3-hydroxy-5-oxocyclopentene-1-carboxylate has a molecular weight of 256.30 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2,3-diethyl-3-hydroxy-5-oxocyclopentene-1-carboxylate is sourced from PubChem (CID 11436779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).