diethyl 2-pentan-3-ylidenepropanedioate

C12H20O4 — CID 12673890

IUPACdiethyl 2-pentan-3-ylidenepropanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(CC)CC
InChIInChI=1S/C12H20O4/c1-5-9(6-2)10(11(13)15-7-3)12(14)16-8-4/h5-8H2,1-4H3
InChIKeyWGSOPKBIEBMIAV-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.23
Rot. Bonds6

About diethyl 2-pentan-3-ylidenepropanedioate

diethyl 2-pentan-3-ylidenepropanedioate (PubChem CID 12673890) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is diethyl 2-pentan-3-ylidenepropanedioate.

Molecular Properties

Compound Namediethyl 2-pentan-3-ylidenepropanedioate
PubChem CID12673890
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namediethyl 2-pentan-3-ylidenepropanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(CC)CC
InChIInChI=1S/C12H20O4/c1-5-9(6-2)10(11(13)15-7-3)12(14)16-8-4/h5-8H2,1-4H3
InChIKeyWGSOPKBIEBMIAV-UHFFFAOYSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze diethyl 2-pentan-3-ylidenepropanedioate 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-pentan-3-ylidenepropanedioate?
The IUPAC name of diethyl 2-pentan-3-ylidenepropanedioate (CID 12673890) is diethyl 2-pentan-3-ylidenepropanedioate.
What is the SMILES notation for diethyl 2-pentan-3-ylidenepropanedioate?
The canonical SMILES for diethyl 2-pentan-3-ylidenepropanedioate is CCOC(=O)C(C(=O)OCC)=C(CC)CC.
What is the InChIKey of diethyl 2-pentan-3-ylidenepropanedioate?
The InChIKey is WGSOPKBIEBMIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-9(6-2)10(11(13)15-7-3)12(14)16-8-4/h5-8H2,1-4H3.
What are the key properties of diethyl 2-pentan-3-ylidenepropanedioate?
diethyl 2-pentan-3-ylidenepropanedioate has a molecular weight of 228.29 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-pentan-3-ylidenepropanedioate is sourced from PubChem (CID 12673890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).