diethyl 3-[(E)-but-2-enyl]cyclopent-3-ene-1,1-dicarboxylate

C15H22O4 — CID 101063489

IUPACdiethyl 3-[(E)-but-2-enyl]cyclopent-3-ene-1,1-dicarboxylate
SMILESC/C=C/CC1=CCC(C(=O)OCC)(C(=O)OCC)C1
InChIInChI=1S/C15H22O4/c1-4-7-8-12-9-10-15(11-12,13(16)18-5-2)14(17)19-6-3/h4,7,9H,5-6,8,10-11H2,1-3H3/b7-4+
InChIKeyQCTQFOGMSFNPQM-QPJJXVBHSA-N
MW266.34 g/mol
LogP2.79
Rot. Bonds6

About diethyl 3-[(E)-but-2-enyl]cyclopent-3-ene-1,1-dicarboxylate

diethyl 3-[(E)-but-2-enyl]cyclopent-3-ene-1,1-dicarboxylate (PubChem CID 101063489) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is diethyl 3-[(E)-but-2-enyl]cyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-[(E)-but-2-enyl]cyclopent-3-ene-1,1-dicarboxylate
PubChem CID101063489
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Namediethyl 3-[(E)-but-2-enyl]cyclopent-3-ene-1,1-dicarboxylate
SMILESC/C=C/CC1=CCC(C(=O)OCC)(C(=O)OCC)C1
InChIInChI=1S/C15H22O4/c1-4-7-8-12-9-10-15(11-12,13(16)18-5-2)14(17)19-6-3/h4,7,9H,5-6,8,10-11H2,1-3H3/b7-4+
InChIKeyQCTQFOGMSFNPQM-QPJJXVBHSA-N
XLogP2.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.79
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'}

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Related Compounds

Diethyl 2-cyclopenten-1-ylmalonate
CID 96203
1,1-Diethyl cyclopent-3-ene-1,1-dicarboxylate
CID 10987569
3-Cyclopentene-1-acetic acid, 2,2,3-trimethyl-, ethyl ester
CID 21156141
Diethyl (1-methylbutyl)allylmalonate
CID 95451
3-Cyclopentene-1,1-dicarboxylic acid, 3,4-dimethyl-, diethyl ester
CID 10922664
Diethyl 3-methylcyclopent-3-ene-1,1-dicarboxylate
CID 10977178
3-Cyclopentene-1,1-dicarboxylic acid, 3,4-dimethyl-, dimethyl ester
CID 11127576
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
Diethyl 2-prop-2-enyl-2-(4,4,4-trifluorobutyl)propanedioate
CID 162400791

Frequently Asked Questions

What is the IUPAC name of diethyl 3-[(E)-but-2-enyl]cyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of diethyl 3-[(E)-but-2-enyl]cyclopent-3-ene-1,1-dicarboxylate (CID 101063489) is diethyl 3-[(E)-but-2-enyl]cyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-[(E)-but-2-enyl]cyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-[(E)-but-2-enyl]cyclopent-3-ene-1,1-dicarboxylate is C/C=C/CC1=CCC(C(=O)OCC)(C(=O)OCC)C1.
What is the InChIKey of diethyl 3-[(E)-but-2-enyl]cyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is QCTQFOGMSFNPQM-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H22O4/c1-4-7-8-12-9-10-15(11-12,13(16)18-5-2)14(17)19-6-3/h4,7,9H,5-6,8,10-11H2,1-3H3/b7-4+.
What are the key properties of diethyl 3-[(E)-but-2-enyl]cyclopent-3-ene-1,1-dicarboxylate?
diethyl 3-[(E)-but-2-enyl]cyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 266.34 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-[(E)-but-2-enyl]cyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 101063489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).