diethyl (3E,4Z)-3-ethylidene-4-(1-phenylethylidene)cyclopentane-1,1-dicarboxylate

C21H26O4 — CID 46210092

IUPACdiethyl (3E,4Z)-3-ethylidene-4-(1-phenylethylidene)cyclopentane-1,1-dicarboxylate
SMILESC/C=C1\CC(C(=O)OCC)(C(=O)OCC)C\C1=C(/C)c1ccccc1
InChIInChI=1S/C21H26O4/c1-5-16-13-21(19(22)24-6-2,20(23)25-7-3)14-18(16)15(4)17-11-9-8-10-12-17/h5,8-12H,6-7,13-14H2,1-4H3/b16-5+,18-15-
InChIKeyHWODDYMKXHVUGE-WCZYAVQESA-N
MW342.44 g/mol
LogP4.31
Rot. Bonds5

About diethyl (3E,4Z)-3-ethylidene-4-(1-phenylethylidene)cyclopentane-1,1-dicarboxylate

diethyl (3E,4Z)-3-ethylidene-4-(1-phenylethylidene)cyclopentane-1,1-dicarboxylate (PubChem CID 46210092) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is diethyl (3E,4Z)-3-ethylidene-4-(1-phenylethylidene)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (3E,4Z)-3-ethylidene-4-(1-phenylethylidene)cyclopentane-1,1-dicarboxylate
PubChem CID46210092
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Namediethyl (3E,4Z)-3-ethylidene-4-(1-phenylethylidene)cyclopentane-1,1-dicarboxylate
SMILESC/C=C1\CC(C(=O)OCC)(C(=O)OCC)C\C1=C(/C)c1ccccc1
InChIInChI=1S/C21H26O4/c1-5-16-13-21(19(22)24-6-2,20(23)25-7-3)14-18(16)15(4)17-11-9-8-10-12-17/h5,8-12H,6-7,13-14H2,1-4H3/b16-5+,18-15-
InChIKeyHWODDYMKXHVUGE-WCZYAVQESA-N
XLogP4.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl (3E,4Z)-3-ethylidene-4-(1-phenylethylidene)cyclopentane-1,1-dicarboxylate 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 (3E,4Z)-3-ethylidene-4-(1-phenylethylidene)cyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl (3E,4Z)-3-ethylidene-4-(1-phenylethylidene)cyclopentane-1,1-dicarboxylate (CID 46210092) is diethyl (3E,4Z)-3-ethylidene-4-(1-phenylethylidene)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl (3E,4Z)-3-ethylidene-4-(1-phenylethylidene)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl (3E,4Z)-3-ethylidene-4-(1-phenylethylidene)cyclopentane-1,1-dicarboxylate is C/C=C1\CC(C(=O)OCC)(C(=O)OCC)C\C1=C(/C)c1ccccc1.
What is the InChIKey of diethyl (3E,4Z)-3-ethylidene-4-(1-phenylethylidene)cyclopentane-1,1-dicarboxylate?
The InChIKey is HWODDYMKXHVUGE-WCZYAVQESA-N. The full InChI is InChI=1S/C21H26O4/c1-5-16-13-21(19(22)24-6-2,20(23)25-7-3)14-18(16)15(4)17-11-9-8-10-12-17/h5,8-12H,6-7,13-14H2,1-4H3/b16-5+,18-15-.
What are the key properties of diethyl (3E,4Z)-3-ethylidene-4-(1-phenylethylidene)cyclopentane-1,1-dicarboxylate?
diethyl (3E,4Z)-3-ethylidene-4-(1-phenylethylidene)cyclopentane-1,1-dicarboxylate has a molecular weight of 342.44 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3E,4Z)-3-ethylidene-4-(1-phenylethylidene)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 46210092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).