diethyl (3E)-3-ethylidene-4-[(E)-prop-1-enyl]cyclopentane-1,1-dicarboxylate

C16H24O4 — CID 11288997

IUPACdiethyl (3E)-3-ethylidene-4-[(E)-prop-1-enyl]cyclopentane-1,1-dicarboxylate
SMILESC/C=C/C1CC(C(=O)OCC)(C(=O)OCC)C/C1=C\C
InChIInChI=1S/C16H24O4/c1-5-9-13-11-16(10-12(13)6-2,14(17)19-7-3)15(18)20-8-4/h5-6,9,13H,7-8,10-11H2,1-4H3/b9-5+,12-6+
InChIKeyIPZVRWUMVXRERE-BGNLXQKFSA-N
MW280.36 g/mol
LogP3.03
Rot. Bonds5

About diethyl (3E)-3-ethylidene-4-[(E)-prop-1-enyl]cyclopentane-1,1-dicarboxylate

diethyl (3E)-3-ethylidene-4-[(E)-prop-1-enyl]cyclopentane-1,1-dicarboxylate (PubChem CID 11288997) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is diethyl (3E)-3-ethylidene-4-[(E)-prop-1-enyl]cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (3E)-3-ethylidene-4-[(E)-prop-1-enyl]cyclopentane-1,1-dicarboxylate
PubChem CID11288997
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namediethyl (3E)-3-ethylidene-4-[(E)-prop-1-enyl]cyclopentane-1,1-dicarboxylate
SMILESC/C=C/C1CC(C(=O)OCC)(C(=O)OCC)C/C1=C\C
InChIInChI=1S/C16H24O4/c1-5-9-13-11-16(10-12(13)6-2,14(17)19-7-3)15(18)20-8-4/h5-6,9,13H,7-8,10-11H2,1-4H3/b9-5+,12-6+
InChIKeyIPZVRWUMVXRERE-BGNLXQKFSA-N
XLogP3.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.03
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 (3E)-3-ethylidene-4-[(E)-prop-1-enyl]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)-3-ethylidene-4-[(E)-prop-1-enyl]cyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl (3E)-3-ethylidene-4-[(E)-prop-1-enyl]cyclopentane-1,1-dicarboxylate (CID 11288997) is diethyl (3E)-3-ethylidene-4-[(E)-prop-1-enyl]cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl (3E)-3-ethylidene-4-[(E)-prop-1-enyl]cyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl (3E)-3-ethylidene-4-[(E)-prop-1-enyl]cyclopentane-1,1-dicarboxylate is C/C=C/C1CC(C(=O)OCC)(C(=O)OCC)C/C1=C\C.
What is the InChIKey of diethyl (3E)-3-ethylidene-4-[(E)-prop-1-enyl]cyclopentane-1,1-dicarboxylate?
The InChIKey is IPZVRWUMVXRERE-BGNLXQKFSA-N. The full InChI is InChI=1S/C16H24O4/c1-5-9-13-11-16(10-12(13)6-2,14(17)19-7-3)15(18)20-8-4/h5-6,9,13H,7-8,10-11H2,1-4H3/b9-5+,12-6+.
What are the key properties of diethyl (3E)-3-ethylidene-4-[(E)-prop-1-enyl]cyclopentane-1,1-dicarboxylate?
diethyl (3E)-3-ethylidene-4-[(E)-prop-1-enyl]cyclopentane-1,1-dicarboxylate has a molecular weight of 280.36 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3E)-3-ethylidene-4-[(E)-prop-1-enyl]cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 11288997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).