dimethyl 1,4-diethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate

C16H20O6 — CID 101218246

IUPACdimethyl 1,4-diethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
SMILESCCc1oc(=O)c(CC)c2c1CC(C(=O)OC)(C(=O)OC)C2
InChIInChI=1S/C16H20O6/c1-5-9-10-7-16(14(18)20-3,15(19)21-4)8-11(10)12(6-2)22-13(9)17/h5-8H2,1-4H3
InChIKeyAFGKIABCSWBLNM-UHFFFAOYSA-N
MW308.33 g/mol
LogP1.20
Rot. Bonds4

About dimethyl 1,4-diethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate

dimethyl 1,4-diethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate (PubChem CID 101218246) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is dimethyl 1,4-diethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,4-diethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
PubChem CID101218246
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Namedimethyl 1,4-diethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
SMILESCCc1oc(=O)c(CC)c2c1CC(C(=O)OC)(C(=O)OC)C2
InChIInChI=1S/C16H20O6/c1-5-9-10-7-16(14(18)20-3,15(19)21-4)8-11(10)12(6-2)22-13(9)17/h5-8H2,1-4H3
InChIKeyAFGKIABCSWBLNM-UHFFFAOYSA-N
XLogP1.20
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl 1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 11851445
Dimethyl 3-oxo-1,4-di(propan-2-yl)-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 101218247
diethyl (3E,4E)-3,4-bis(2-methoxy-2-oxoethylidene)cyclopentane-1,1-dicarboxylate
CID 101688549
Dimethyl 4,4-bis(ethoxycarbonyl)-1,2-cyclopentanediylidenediacetate
CID 129723659
Dimethyl 1-methyl-3-oxo-4-trimethylsilyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 135063180
Dimethyl 1,3,3,4-tetramethyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 135068325
methyl 1,4-dimethyl-3-oxo-6,7-dihydro-5H-cyclopenta[c]pyran-6-carboxylate
CID 135080197
Dimethyl 4-tert-butyl-1-methyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 177498956
dimethyl (1Z,6Z)-1,6-dimethyl-5-oxo-7,9-dihydro-2H-cyclopenta[d]oxocine-8,8-dicarboxylate
CID 71274788
dimethyl 1,6-dimethyl-5-oxo-7,9-dihydro-2H-cyclopenta[d]oxocine-8,8-dicarboxylate
CID 78060447
[5-Butanoyl-6-oxo-2-(2,3,3-trimethylbutan-2-yl)-2,3-dihydropyran-4-yl] propanoate
CID 129205541
Diethyl 1,4-diethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 140059824

Frequently Asked Questions

What is the IUPAC name of dimethyl 1,4-diethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate?
The IUPAC name of dimethyl 1,4-diethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate (CID 101218246) is dimethyl 1,4-diethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate.
What is the SMILES notation for dimethyl 1,4-diethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate?
The canonical SMILES for dimethyl 1,4-diethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate is CCc1oc(=O)c(CC)c2c1CC(C(=O)OC)(C(=O)OC)C2.
What is the InChIKey of dimethyl 1,4-diethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate?
The InChIKey is AFGKIABCSWBLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6/c1-5-9-10-7-16(14(18)20-3,15(19)21-4)8-11(10)12(6-2)22-13(9)17/h5-8H2,1-4H3.
What are the key properties of dimethyl 1,4-diethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate?
dimethyl 1,4-diethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate has a molecular weight of 308.33 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,4-diethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate is sourced from PubChem (CID 101218246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).