diethyl 3-(acetyloxymethyl)cyclopent-3-ene-1,1-dicarboxylate

C14H20O6 — CID 10755469

IUPACdiethyl 3-(acetyloxymethyl)cyclopent-3-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC=C(COC(C)=O)C1
InChIInChI=1S/C14H20O6/c1-4-18-12(16)14(13(17)19-5-2)7-6-11(8-14)9-20-10(3)15/h6H,4-5,7-9H2,1-3H3
InChIKeyPLBVZVWHNYGTNF-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.38
Rot. Bonds6

About diethyl 3-(acetyloxymethyl)cyclopent-3-ene-1,1-dicarboxylate

diethyl 3-(acetyloxymethyl)cyclopent-3-ene-1,1-dicarboxylate (PubChem CID 10755469) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is diethyl 3-(acetyloxymethyl)cyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-(acetyloxymethyl)cyclopent-3-ene-1,1-dicarboxylate
PubChem CID10755469
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Namediethyl 3-(acetyloxymethyl)cyclopent-3-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC=C(COC(C)=O)C1
InChIInChI=1S/C14H20O6/c1-4-18-12(16)14(13(17)19-5-2)7-6-11(8-14)9-20-10(3)15/h6H,4-5,7-9H2,1-3H3
InChIKeyPLBVZVWHNYGTNF-UHFFFAOYSA-N
XLogP1.38
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-(acetyloxymethyl)cyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of diethyl 3-(acetyloxymethyl)cyclopent-3-ene-1,1-dicarboxylate (CID 10755469) is diethyl 3-(acetyloxymethyl)cyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-(acetyloxymethyl)cyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-(acetyloxymethyl)cyclopent-3-ene-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC=C(COC(C)=O)C1.
What is the InChIKey of diethyl 3-(acetyloxymethyl)cyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is PLBVZVWHNYGTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6/c1-4-18-12(16)14(13(17)19-5-2)7-6-11(8-14)9-20-10(3)15/h6H,4-5,7-9H2,1-3H3.
What are the key properties of diethyl 3-(acetyloxymethyl)cyclopent-3-ene-1,1-dicarboxylate?
diethyl 3-(acetyloxymethyl)cyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 284.31 g/mol, XLogP of 1.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-(acetyloxymethyl)cyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 10755469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).