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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Related Compounds

Charminarone
CID 11346474
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CID 289547
Agn-PC-00N1L3
CID 11139543
dimethyl (2Z)-1-(3-ethoxy-3-oxopropyl)-9-oxocyclonon-2-ene-1,2-dicarboxylate
CID 5382782
3,3,5,5,7,7-Hexamethyl-2-benzofuran-1,4,6-trione
CID 11322662
Ethyl 2-(2-ethoxy-2-oxoethyl)-3-oxocyclopentene-1-carboxylate
CID 121001322
Ethyl 7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroindene-4-carboxylate
CID 135038857
Methyl 2-[3-(methoxymethyl)-4-methyl-2-oxocyclopent-3-en-1-yl]-2-methylpropanoate
CID 353900
Ethyl 2,3,3-trimethyl-6-oxocyclohexene-1-carboxylate
CID 5324005
Ethyl 2,5,5-trimethyl-3,4-dioxocyclopentene-1-carboxylate
CID 21605082
Dimethyl 3-ethyl-2-methyl-5-oxocyclopentene-1,3-dicarboxylate
CID 101723625
4,7a-dimethyl-6,7-dihydro-3H-2-benzofuran-1,5-dione
CID 11137717

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).