diethyl (Z)-pent-2-enedioate

C9H14O4 — CID 5356610

IUPACdiethyl (Z)-pent-2-enedioate
SMILESCCOC(=O)/C=C\CC(=O)OCC
InChIInChI=1S/C9H14O4/c1-3-12-8(10)6-5-7-9(11)13-4-2/h5-6H,3-4,7H2,1-2H3/b6-5-
InChIKeyJHCKGVJZNIWNJK-WAYWQWQTSA-N
MW186.21 g/mol
LogP1.06
Rot. Bonds5

About diethyl (Z)-pent-2-enedioate

diethyl (Z)-pent-2-enedioate (PubChem CID 5356610) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is diethyl (Z)-pent-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-pent-2-enedioate
PubChem CID5356610
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namediethyl (Z)-pent-2-enedioate
SMILESCCOC(=O)/C=C\CC(=O)OCC
InChIInChI=1S/C9H14O4/c1-3-12-8(10)6-5-7-9(11)13-4-2/h5-6H,3-4,7H2,1-2H3/b6-5-
InChIKeyJHCKGVJZNIWNJK-WAYWQWQTSA-N
XLogP1.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl (Z)-pent-2-enedioate 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 (Z)-pent-2-enedioate?
The IUPAC name of diethyl (Z)-pent-2-enedioate (CID 5356610) is diethyl (Z)-pent-2-enedioate.
What is the SMILES notation for diethyl (Z)-pent-2-enedioate?
The canonical SMILES for diethyl (Z)-pent-2-enedioate is CCOC(=O)/C=C\CC(=O)OCC.
What is the InChIKey of diethyl (Z)-pent-2-enedioate?
The InChIKey is JHCKGVJZNIWNJK-WAYWQWQTSA-N. The full InChI is InChI=1S/C9H14O4/c1-3-12-8(10)6-5-7-9(11)13-4-2/h5-6H,3-4,7H2,1-2H3/b6-5-.
What are the key properties of diethyl (Z)-pent-2-enedioate?
diethyl (Z)-pent-2-enedioate has a molecular weight of 186.21 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-pent-2-enedioate is sourced from PubChem (CID 5356610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).