3-O-ethyl 1-O-methyl 2-methyl-5-oxo-3-(3-oxobutyl)cyclopentene-1,3-dicarboxylate

C15H20O6 — CID 176555339

IUPAC3-O-ethyl 1-O-methyl 2-methyl-5-oxo-3-(3-oxobutyl)cyclopentene-1,3-dicarboxylate
SMILESCCOC(=O)C1(CCC(C)=O)CC(=O)C(C(=O)OC)=C1C
InChIInChI=1S/C15H20O6/c1-5-21-14(19)15(7-6-9(2)16)8-11(17)12(10(15)3)13(18)20-4/h5-8H2,1-4H3
InChIKeyWWCVQYUCCQFILT-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.37
Rot. Bonds6

About 3-O-ethyl 1-O-methyl 2-methyl-5-oxo-3-(3-oxobutyl)cyclopentene-1,3-dicarboxylate

3-O-ethyl 1-O-methyl 2-methyl-5-oxo-3-(3-oxobutyl)cyclopentene-1,3-dicarboxylate (PubChem CID 176555339) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is 3-O-ethyl 1-O-methyl 2-methyl-5-oxo-3-(3-oxobutyl)cyclopentene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 1-O-methyl 2-methyl-5-oxo-3-(3-oxobutyl)cyclopentene-1,3-dicarboxylate
PubChem CID176555339
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name3-O-ethyl 1-O-methyl 2-methyl-5-oxo-3-(3-oxobutyl)cyclopentene-1,3-dicarboxylate
SMILESCCOC(=O)C1(CCC(C)=O)CC(=O)C(C(=O)OC)=C1C
InChIInChI=1S/C15H20O6/c1-5-21-14(19)15(7-6-9(2)16)8-11(17)12(10(15)3)13(18)20-4/h5-8H2,1-4H3
InChIKeyWWCVQYUCCQFILT-UHFFFAOYSA-N
XLogP1.37
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 1-O-methyl 2-methyl-5-oxo-3-(3-oxobutyl)cyclopentene-1,3-dicarboxylate?
The IUPAC name of 3-O-ethyl 1-O-methyl 2-methyl-5-oxo-3-(3-oxobutyl)cyclopentene-1,3-dicarboxylate (CID 176555339) is 3-O-ethyl 1-O-methyl 2-methyl-5-oxo-3-(3-oxobutyl)cyclopentene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 1-O-methyl 2-methyl-5-oxo-3-(3-oxobutyl)cyclopentene-1,3-dicarboxylate?
The canonical SMILES for 3-O-ethyl 1-O-methyl 2-methyl-5-oxo-3-(3-oxobutyl)cyclopentene-1,3-dicarboxylate is CCOC(=O)C1(CCC(C)=O)CC(=O)C(C(=O)OC)=C1C.
What is the InChIKey of 3-O-ethyl 1-O-methyl 2-methyl-5-oxo-3-(3-oxobutyl)cyclopentene-1,3-dicarboxylate?
The InChIKey is WWCVQYUCCQFILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6/c1-5-21-14(19)15(7-6-9(2)16)8-11(17)12(10(15)3)13(18)20-4/h5-8H2,1-4H3.
What are the key properties of 3-O-ethyl 1-O-methyl 2-methyl-5-oxo-3-(3-oxobutyl)cyclopentene-1,3-dicarboxylate?
3-O-ethyl 1-O-methyl 2-methyl-5-oxo-3-(3-oxobutyl)cyclopentene-1,3-dicarboxylate has a molecular weight of 296.32 g/mol, XLogP of 1.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 1-O-methyl 2-methyl-5-oxo-3-(3-oxobutyl)cyclopentene-1,3-dicarboxylate is sourced from PubChem (CID 176555339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).