diethyl 2-[(1S)-cyclopent-2-en-1-yl]propanedioate

C12H18O4 — CID 11658644

IUPACdiethyl 2-[(1S)-cyclopent-2-en-1-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H]1C=CCC1
InChIInChI=1S/C12H18O4/c1-3-15-11(13)10(12(14)16-4-2)9-7-5-6-8-9/h5,7,9-10H,3-4,6,8H2,1-2H3/t9-/m1/s1
InChIKeyUAZCLBJEBNSEDV-SECBINFHSA-N
MW226.27 g/mol
LogP1.70
Rot. Bonds5

About diethyl 2-[(1S)-cyclopent-2-en-1-yl]propanedioate

diethyl 2-[(1S)-cyclopent-2-en-1-yl]propanedioate (PubChem CID 11658644) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is diethyl 2-[(1S)-cyclopent-2-en-1-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1S)-cyclopent-2-en-1-yl]propanedioate
PubChem CID11658644
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namediethyl 2-[(1S)-cyclopent-2-en-1-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H]1C=CCC1
InChIInChI=1S/C12H18O4/c1-3-15-11(13)10(12(14)16-4-2)9-7-5-6-8-9/h5,7,9-10H,3-4,6,8H2,1-2H3/t9-/m1/s1
InChIKeyUAZCLBJEBNSEDV-SECBINFHSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl 2-[(1S)-cyclopent-2-en-1-yl]propanedioate 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 diethyl 2-[(1S)-cyclopent-2-en-1-yl]propanedioate?
The IUPAC name of diethyl 2-[(1S)-cyclopent-2-en-1-yl]propanedioate (CID 11658644) is diethyl 2-[(1S)-cyclopent-2-en-1-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(1S)-cyclopent-2-en-1-yl]propanedioate?
The canonical SMILES for diethyl 2-[(1S)-cyclopent-2-en-1-yl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@@H]1C=CCC1.
What is the InChIKey of diethyl 2-[(1S)-cyclopent-2-en-1-yl]propanedioate?
The InChIKey is UAZCLBJEBNSEDV-SECBINFHSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-15-11(13)10(12(14)16-4-2)9-7-5-6-8-9/h5,7,9-10H,3-4,6,8H2,1-2H3/t9-/m1/s1.
What are the key properties of diethyl 2-[(1S)-cyclopent-2-en-1-yl]propanedioate?
diethyl 2-[(1S)-cyclopent-2-en-1-yl]propanedioate has a molecular weight of 226.27 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1S)-cyclopent-2-en-1-yl]propanedioate is sourced from PubChem (CID 11658644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).