diethyl (3aZ,5E,8Z)-5-(2-ethoxy-2-oxoethylidene)-7-methyl-6-propyl-3,6,7,9a-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate

C25H36O6 — CID 25013078

IUPACdiethyl (3aZ,5E,8Z)-5-(2-ethoxy-2-oxoethylidene)-7-methyl-6-propyl-3,6,7,9a-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate
SMILESCCCC1C(=C\C(=O)OCC)/C=C2/CC(C(=O)OCC)(C(=O)OCC)CC2/C=C\C1C
InChIInChI=1S/C25H36O6/c1-6-10-21-17(5)11-12-18-15-25(23(27)30-8-3,24(28)31-9-4)16-20(18)13-19(21)14-22(26)29-7-2/h11-14,17-18,21H,6-10,15-16H2,1-5H3/b12-11-,19-14-,20-13-
InChIKeyFWKFLRUUXBYMCJ-DCWKAOIISA-N
MW432.56 g/mol
LogP4.55
Rot. Bonds8

About diethyl (3aZ,5E,8Z)-5-(2-ethoxy-2-oxoethylidene)-7-methyl-6-propyl-3,6,7,9a-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate

diethyl (3aZ,5E,8Z)-5-(2-ethoxy-2-oxoethylidene)-7-methyl-6-propyl-3,6,7,9a-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate (PubChem CID 25013078) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is diethyl (3aZ,5E,8Z)-5-(2-ethoxy-2-oxoethylidene)-7-methyl-6-propyl-3,6,7,9a-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aZ,5E,8Z)-5-(2-ethoxy-2-oxoethylidene)-7-methyl-6-propyl-3,6,7,9a-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate
PubChem CID25013078
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Namediethyl (3aZ,5E,8Z)-5-(2-ethoxy-2-oxoethylidene)-7-methyl-6-propyl-3,6,7,9a-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate
SMILESCCCC1C(=C\C(=O)OCC)/C=C2/CC(C(=O)OCC)(C(=O)OCC)CC2/C=C\C1C
InChIInChI=1S/C25H36O6/c1-6-10-21-17(5)11-12-18-15-25(23(27)30-8-3,24(28)31-9-4)16-20(18)13-19(21)14-22(26)29-7-2/h11-14,17-18,21H,6-10,15-16H2,1-5H3/b12-11-,19-14-,20-13-
InChIKeyFWKFLRUUXBYMCJ-DCWKAOIISA-N
XLogP4.55
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.55
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (3aZ,5E,8Z)-5-(2-ethoxy-2-oxoethylidene)-7-methyl-6-propyl-3,6,7,9a-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate?
The IUPAC name of diethyl (3aZ,5E,8Z)-5-(2-ethoxy-2-oxoethylidene)-7-methyl-6-propyl-3,6,7,9a-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate (CID 25013078) is diethyl (3aZ,5E,8Z)-5-(2-ethoxy-2-oxoethylidene)-7-methyl-6-propyl-3,6,7,9a-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3aZ,5E,8Z)-5-(2-ethoxy-2-oxoethylidene)-7-methyl-6-propyl-3,6,7,9a-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate?
The canonical SMILES for diethyl (3aZ,5E,8Z)-5-(2-ethoxy-2-oxoethylidene)-7-methyl-6-propyl-3,6,7,9a-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate is CCCC1C(=C\C(=O)OCC)/C=C2/CC(C(=O)OCC)(C(=O)OCC)CC2/C=C\C1C.
What is the InChIKey of diethyl (3aZ,5E,8Z)-5-(2-ethoxy-2-oxoethylidene)-7-methyl-6-propyl-3,6,7,9a-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate?
The InChIKey is FWKFLRUUXBYMCJ-DCWKAOIISA-N. The full InChI is InChI=1S/C25H36O6/c1-6-10-21-17(5)11-12-18-15-25(23(27)30-8-3,24(28)31-9-4)16-20(18)13-19(21)14-22(26)29-7-2/h11-14,17-18,21H,6-10,15-16H2,1-5H3/b12-11-,19-14-,20-13-.
What are the key properties of diethyl (3aZ,5E,8Z)-5-(2-ethoxy-2-oxoethylidene)-7-methyl-6-propyl-3,6,7,9a-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate?
diethyl (3aZ,5E,8Z)-5-(2-ethoxy-2-oxoethylidene)-7-methyl-6-propyl-3,6,7,9a-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate has a molecular weight of 432.56 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aZ,5E,8Z)-5-(2-ethoxy-2-oxoethylidene)-7-methyl-6-propyl-3,6,7,9a-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate is sourced from PubChem (CID 25013078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).