diethyl (4E)-3-[(E)-but-1-enyl]-4-ethylidenecyclopentane-1,1-dicarboxylate

C17H26O4 — CID 15833846

IUPACdiethyl (4E)-3-[(E)-but-1-enyl]-4-ethylidenecyclopentane-1,1-dicarboxylate
SMILESC/C=C1\CC(C(=O)OCC)(C(=O)OCC)CC1/C=C/CC
InChIInChI=1S/C17H26O4/c1-5-9-10-14-12-17(11-13(14)6-2,15(18)20-7-3)16(19)21-8-4/h6,9-10,14H,5,7-8,11-12H2,1-4H3/b10-9+,13-6+
InChIKeyLBSDQSNRKPCRFS-SLJQOXHMSA-N
MW294.39 g/mol
LogP3.42
Rot. Bonds6

About diethyl (4E)-3-[(E)-but-1-enyl]-4-ethylidenecyclopentane-1,1-dicarboxylate

diethyl (4E)-3-[(E)-but-1-enyl]-4-ethylidenecyclopentane-1,1-dicarboxylate (PubChem CID 15833846) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is diethyl (4E)-3-[(E)-but-1-enyl]-4-ethylidenecyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (4E)-3-[(E)-but-1-enyl]-4-ethylidenecyclopentane-1,1-dicarboxylate
PubChem CID15833846
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Namediethyl (4E)-3-[(E)-but-1-enyl]-4-ethylidenecyclopentane-1,1-dicarboxylate
SMILESC/C=C1\CC(C(=O)OCC)(C(=O)OCC)CC1/C=C/CC
InChIInChI=1S/C17H26O4/c1-5-9-10-14-12-17(11-13(14)6-2,15(18)20-7-3)16(19)21-8-4/h6,9-10,14H,5,7-8,11-12H2,1-4H3/b10-9+,13-6+
InChIKeyLBSDQSNRKPCRFS-SLJQOXHMSA-N
XLogP3.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.42
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 (4E)-3-[(E)-but-1-enyl]-4-ethylidenecyclopentane-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

Related Compounds

Diethyl 2-cyclopenten-1-ylmalonate
CID 96203
Diethyl 3-methylcyclopent-3-ene-1,1-dicarboxylate
CID 10977178
1,1-Cyclopentanedicarboxylic acid, 3-methyl-4-methylene-, diethyl ester
CID 11053770
Diethyl 3-prop-1-en-2-ylcyclopent-3-ene-1,1-dicarboxylate
CID 11184313
Diethyl 3-methylene-4-vinylcyclopentane-1,1-dicarboxylate
CID 11776993
Diethyl cyclohept-3-ene-1,1-dicarboxylate
CID 86183831
Diethyl allyl-2-cyclopenten-1-ylmalonate
CID 15162980
Dimethyl 3-methylene-4-vinyl-1,1-cyclopentanedicarboxylate
CID 10537100
diethyl (3E)-3-ethylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 10890391
diethyl 2-[(E)-hex-4-enyl]propanedioate
CID 10933666
Dimethyl 3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11009242
diethyl (3E)-3-hexylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11023252

Frequently Asked Questions

What is the IUPAC name of diethyl (4E)-3-[(E)-but-1-enyl]-4-ethylidenecyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl (4E)-3-[(E)-but-1-enyl]-4-ethylidenecyclopentane-1,1-dicarboxylate (CID 15833846) is diethyl (4E)-3-[(E)-but-1-enyl]-4-ethylidenecyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl (4E)-3-[(E)-but-1-enyl]-4-ethylidenecyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl (4E)-3-[(E)-but-1-enyl]-4-ethylidenecyclopentane-1,1-dicarboxylate is C/C=C1\CC(C(=O)OCC)(C(=O)OCC)CC1/C=C/CC.
What is the InChIKey of diethyl (4E)-3-[(E)-but-1-enyl]-4-ethylidenecyclopentane-1,1-dicarboxylate?
The InChIKey is LBSDQSNRKPCRFS-SLJQOXHMSA-N. The full InChI is InChI=1S/C17H26O4/c1-5-9-10-14-12-17(11-13(14)6-2,15(18)20-7-3)16(19)21-8-4/h6,9-10,14H,5,7-8,11-12H2,1-4H3/b10-9+,13-6+.
What are the key properties of diethyl (4E)-3-[(E)-but-1-enyl]-4-ethylidenecyclopentane-1,1-dicarboxylate?
diethyl (4E)-3-[(E)-but-1-enyl]-4-ethylidenecyclopentane-1,1-dicarboxylate has a molecular weight of 294.39 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4E)-3-[(E)-but-1-enyl]-4-ethylidenecyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 15833846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).