diethyl (3Z)-3-(2-methoxy-6-methylidenecyclohexylidene)-4-methylidenecyclopentane-1,1-dicarboxylate

C20H28O5 — CID 177422828

IUPACdiethyl (3Z)-3-(2-methoxy-6-methylidenecyclohexylidene)-4-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)C/C1=C1\C(=C)CCCC1OC
InChIInChI=1S/C20H28O5/c1-6-24-18(21)20(19(22)25-7-2)11-14(4)15(12-20)17-13(3)9-8-10-16(17)23-5/h16H,3-4,6-12H2,1-2,5H3/b17-15-
InChIKeyVGADFDVROWPKRT-ICFOKQHNSA-N
MW348.44 g/mol
LogP3.50
Rot. Bonds5

About diethyl (3Z)-3-(2-methoxy-6-methylidenecyclohexylidene)-4-methylidenecyclopentane-1,1-dicarboxylate

diethyl (3Z)-3-(2-methoxy-6-methylidenecyclohexylidene)-4-methylidenecyclopentane-1,1-dicarboxylate (PubChem CID 177422828) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is diethyl (3Z)-3-(2-methoxy-6-methylidenecyclohexylidene)-4-methylidenecyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (3Z)-3-(2-methoxy-6-methylidenecyclohexylidene)-4-methylidenecyclopentane-1,1-dicarboxylate
PubChem CID177422828
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Namediethyl (3Z)-3-(2-methoxy-6-methylidenecyclohexylidene)-4-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)C/C1=C1\C(=C)CCCC1OC
InChIInChI=1S/C20H28O5/c1-6-24-18(21)20(19(22)25-7-2)11-14(4)15(12-20)17-13(3)9-8-10-16(17)23-5/h16H,3-4,6-12H2,1-2,5H3/b17-15-
InChIKeyVGADFDVROWPKRT-ICFOKQHNSA-N
XLogP3.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl (3E)-3-hexylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11023252
Dimethyl 1,4-diethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 101218246
diethyl (3E,4E)-3,4-bis(2-methoxy-2-oxoethylidene)cyclopentane-1,1-dicarboxylate
CID 101688549
diethyl (4Z)-3-methylidene-4-pentylidenecyclopentane-1,1-dicarboxylate
CID 102511660
Dimethyl 4,4-bis(ethoxycarbonyl)-1,2-cyclopentanediylidenediacetate
CID 129723659
diethyl (4E)-3-methylidene-4-pentylidenecyclopentane-1,1-dicarboxylate
CID 134982874
Dimethyl 1,3,3,4-tetramethyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 135068325
dimethyl (3E)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 135068713
Dimethyl 4-tert-butyl-1-methyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 177498956
dimethyl (3Z)-3-(2-acetyloxyethylidene)-4-methylidenecyclopentane-1,1-dicarboxylate
CID 21587833
Diethyl 1,4-diethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 140059824
Diethyl 1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 140059826

Frequently Asked Questions

What is the IUPAC name of diethyl (3Z)-3-(2-methoxy-6-methylidenecyclohexylidene)-4-methylidenecyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl (3Z)-3-(2-methoxy-6-methylidenecyclohexylidene)-4-methylidenecyclopentane-1,1-dicarboxylate (CID 177422828) is diethyl (3Z)-3-(2-methoxy-6-methylidenecyclohexylidene)-4-methylidenecyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl (3Z)-3-(2-methoxy-6-methylidenecyclohexylidene)-4-methylidenecyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl (3Z)-3-(2-methoxy-6-methylidenecyclohexylidene)-4-methylidenecyclopentane-1,1-dicarboxylate is C=C1CC(C(=O)OCC)(C(=O)OCC)C/C1=C1\C(=C)CCCC1OC.
What is the InChIKey of diethyl (3Z)-3-(2-methoxy-6-methylidenecyclohexylidene)-4-methylidenecyclopentane-1,1-dicarboxylate?
The InChIKey is VGADFDVROWPKRT-ICFOKQHNSA-N. The full InChI is InChI=1S/C20H28O5/c1-6-24-18(21)20(19(22)25-7-2)11-14(4)15(12-20)17-13(3)9-8-10-16(17)23-5/h16H,3-4,6-12H2,1-2,5H3/b17-15-.
What are the key properties of diethyl (3Z)-3-(2-methoxy-6-methylidenecyclohexylidene)-4-methylidenecyclopentane-1,1-dicarboxylate?
diethyl (3Z)-3-(2-methoxy-6-methylidenecyclohexylidene)-4-methylidenecyclopentane-1,1-dicarboxylate has a molecular weight of 348.44 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3Z)-3-(2-methoxy-6-methylidenecyclohexylidene)-4-methylidenecyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 177422828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).