dimethyl 3,4-diethylcyclopent-3-ene-1,1-dicarboxylate

C13H20O4 — CID 10890029

IUPACdimethyl 3,4-diethylcyclopent-3-ene-1,1-dicarboxylate
SMILESCCC1=C(CC)CC(C(=O)OC)(C(=O)OC)C1
InChIInChI=1S/C13H20O4/c1-5-9-7-13(11(14)16-3,12(15)17-4)8-10(9)6-2/h5-8H2,1-4H3
InChIKeyAABNOCRXLQFOGE-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.23
Rot. Bonds4

About dimethyl 3,4-diethylcyclopent-3-ene-1,1-dicarboxylate

dimethyl 3,4-diethylcyclopent-3-ene-1,1-dicarboxylate (PubChem CID 10890029) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is dimethyl 3,4-diethylcyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,4-diethylcyclopent-3-ene-1,1-dicarboxylate
PubChem CID10890029
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namedimethyl 3,4-diethylcyclopent-3-ene-1,1-dicarboxylate
SMILESCCC1=C(CC)CC(C(=O)OC)(C(=O)OC)C1
InChIInChI=1S/C13H20O4/c1-5-9-7-13(11(14)16-3,12(15)17-4)8-10(9)6-2/h5-8H2,1-4H3
InChIKeyAABNOCRXLQFOGE-UHFFFAOYSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.23
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

3-Cyclopentene-1,1-dicarboxylic acid, 3,4-dimethyl-, diethyl ester
CID 10922664
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
Dimethyl 3-ethenyl-4-methylcyclopent-3-ene-1,1-dicarboxylate
CID 10561083
Dimethyl 3,4-dimethylcyclopent-2-ene-1,1-dicarboxylate
CID 11298806
dimethyl 8-methyl-3,3a,4,5,6,7-hexahydro-1H-azulene-2,2-dicarboxylate
CID 15369601
Diethyl 3,4-dimethyl-3-cyclohexene-1,1-dicarboxylate
CID 10706118
Diethyl 3-fluoro-4-methylcyclopent-3-ene-1,1-dicarboxylate
CID 177306731
Diethyl 3-fluoro-4-methylcyclohex-3-ene-1,1-dicarboxylate
CID 177306740
Diethyl 3-tert-butylcyclopent-3-ene-1,1-dicarboxylate
CID 10539847
Diethyl 3-methylcyclohept-3-ene-1,1-dicarboxylate
CID 10658602
Methyl 3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pentanoate
CID 11054145

Frequently Asked Questions

What is the IUPAC name of dimethyl 3,4-diethylcyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 3,4-diethylcyclopent-3-ene-1,1-dicarboxylate (CID 10890029) is dimethyl 3,4-diethylcyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3,4-diethylcyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3,4-diethylcyclopent-3-ene-1,1-dicarboxylate is CCC1=C(CC)CC(C(=O)OC)(C(=O)OC)C1.
What is the InChIKey of dimethyl 3,4-diethylcyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is AABNOCRXLQFOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-5-9-7-13(11(14)16-3,12(15)17-4)8-10(9)6-2/h5-8H2,1-4H3.
What are the key properties of dimethyl 3,4-diethylcyclopent-3-ene-1,1-dicarboxylate?
dimethyl 3,4-diethylcyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 240.30 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,4-diethylcyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 10890029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).