methyl 2,2-dideuterio-2-[3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate

C13H20O3 — CID 71309377

IUPACmethyl 2,2-dideuterio-2-[3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate
SMILES[2H]C([2H])(C(=O)OC)C1CCC(=O)C1C/C=C/CC
InChIInChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4+/i9D2
InChIKeyGEWDNTWNSAZUDX-WSBDTLJESA-N
MW226.31 g/mol
LogP2.50
Rot. Bonds5

About methyl 2,2-dideuterio-2-[3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate

methyl 2,2-dideuterio-2-[3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate (PubChem CID 71309377) has the molecular formula C13H20O3 and a molecular weight of 226.31 g/mol. Its IUPAC name is methyl 2,2-dideuterio-2-[3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate.

Molecular Properties

Compound Namemethyl 2,2-dideuterio-2-[3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate
PubChem CID71309377
Molecular FormulaC13H20O3
Molecular Weight226.31 g/mol
Exact Mass226.15
IUPAC Namemethyl 2,2-dideuterio-2-[3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate
SMILES[2H]C([2H])(C(=O)OC)C1CCC(=O)C1C/C=C/CC
InChIInChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4+/i9D2
InChIKeyGEWDNTWNSAZUDX-WSBDTLJESA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.31
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2,2-dideuterio-2-[3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate 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 methyl 2,2-dideuterio-2-[3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate?
The IUPAC name of methyl 2,2-dideuterio-2-[3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate (CID 71309377) is methyl 2,2-dideuterio-2-[3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate.
What is the SMILES notation for methyl 2,2-dideuterio-2-[3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate?
The canonical SMILES for methyl 2,2-dideuterio-2-[3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate is [2H]C([2H])(C(=O)OC)C1CCC(=O)C1C/C=C/CC.
What is the InChIKey of methyl 2,2-dideuterio-2-[3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate?
The InChIKey is GEWDNTWNSAZUDX-WSBDTLJESA-N. The full InChI is InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4+/i9D2.
What are the key properties of methyl 2,2-dideuterio-2-[3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate?
methyl 2,2-dideuterio-2-[3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate has a molecular weight of 226.31 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dideuterio-2-[3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate is sourced from PubChem (CID 71309377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).