1-O,1-O'-diethyl 3-O-methyl cyclopent-3-ene-1,1,3-tricarboxylate

C13H18O6 — CID 10588093

IUPAC1-O,1-O'-diethyl 3-O-methyl cyclopent-3-ene-1,1,3-tricarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC=C(C(=O)OC)C1
InChIInChI=1S/C13H18O6/c1-4-18-11(15)13(12(16)19-5-2)7-6-9(8-13)10(14)17-3/h6H,4-5,7-8H2,1-3H3
InChIKeyZQQJPWFWJFEGMS-UHFFFAOYSA-N
MW270.28 g/mol
LogP0.99
Rot. Bonds5

About 1-O,1-O'-diethyl 3-O-methyl cyclopent-3-ene-1,1,3-tricarboxylate

1-O,1-O'-diethyl 3-O-methyl cyclopent-3-ene-1,1,3-tricarboxylate (PubChem CID 10588093) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is 1-O,1-O'-diethyl 3-O-methyl cyclopent-3-ene-1,1,3-tricarboxylate.

Molecular Properties

Compound Name1-O,1-O'-diethyl 3-O-methyl cyclopent-3-ene-1,1,3-tricarboxylate
PubChem CID10588093
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name1-O,1-O'-diethyl 3-O-methyl cyclopent-3-ene-1,1,3-tricarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC=C(C(=O)OC)C1
InChIInChI=1S/C13H18O6/c1-4-18-11(15)13(12(16)19-5-2)7-6-9(8-13)10(14)17-3/h6H,4-5,7-8H2,1-3H3
InChIKeyZQQJPWFWJFEGMS-UHFFFAOYSA-N
XLogP0.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.99
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-O,1-O'-diethyl 3-O-methyl cyclopent-3-ene-1,1,3-tricarboxylate?
The IUPAC name of 1-O,1-O'-diethyl 3-O-methyl cyclopent-3-ene-1,1,3-tricarboxylate (CID 10588093) is 1-O,1-O'-diethyl 3-O-methyl cyclopent-3-ene-1,1,3-tricarboxylate.
What is the SMILES notation for 1-O,1-O'-diethyl 3-O-methyl cyclopent-3-ene-1,1,3-tricarboxylate?
The canonical SMILES for 1-O,1-O'-diethyl 3-O-methyl cyclopent-3-ene-1,1,3-tricarboxylate is CCOC(=O)C1(C(=O)OCC)CC=C(C(=O)OC)C1.
What is the InChIKey of 1-O,1-O'-diethyl 3-O-methyl cyclopent-3-ene-1,1,3-tricarboxylate?
The InChIKey is ZQQJPWFWJFEGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6/c1-4-18-11(15)13(12(16)19-5-2)7-6-9(8-13)10(14)17-3/h6H,4-5,7-8H2,1-3H3.
What are the key properties of 1-O,1-O'-diethyl 3-O-methyl cyclopent-3-ene-1,1,3-tricarboxylate?
1-O,1-O'-diethyl 3-O-methyl cyclopent-3-ene-1,1,3-tricarboxylate has a molecular weight of 270.28 g/mol, XLogP of 0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,1-O'-diethyl 3-O-methyl cyclopent-3-ene-1,1,3-tricarboxylate is sourced from PubChem (CID 10588093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).