diethyl 2-ethylcyclopentane-1,1-dicarboxylate

C13H22O4 — CID 14381272

IUPACdiethyl 2-ethylcyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCCC1CC
InChIInChI=1S/C13H22O4/c1-4-10-8-7-9-13(10,11(14)16-5-2)12(15)17-6-3/h10H,4-9H2,1-3H3
InChIKeyCHPQONQORNBKOC-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.31
Rot. Bonds5

About diethyl 2-ethylcyclopentane-1,1-dicarboxylate

diethyl 2-ethylcyclopentane-1,1-dicarboxylate (PubChem CID 14381272) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is diethyl 2-ethylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-ethylcyclopentane-1,1-dicarboxylate
PubChem CID14381272
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namediethyl 2-ethylcyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCCC1CC
InChIInChI=1S/C13H22O4/c1-4-10-8-7-9-13(10,11(14)16-5-2)12(15)17-6-3/h10H,4-9H2,1-3H3
InChIKeyCHPQONQORNBKOC-UHFFFAOYSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-ethylcyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl 2-ethylcyclopentane-1,1-dicarboxylate (CID 14381272) is diethyl 2-ethylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 2-ethylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl 2-ethylcyclopentane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCCC1CC.
What is the InChIKey of diethyl 2-ethylcyclopentane-1,1-dicarboxylate?
The InChIKey is CHPQONQORNBKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-4-10-8-7-9-13(10,11(14)16-5-2)12(15)17-6-3/h10H,4-9H2,1-3H3.
What are the key properties of diethyl 2-ethylcyclopentane-1,1-dicarboxylate?
diethyl 2-ethylcyclopentane-1,1-dicarboxylate has a molecular weight of 242.31 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-ethylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 14381272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).