diethyl (3Z,3aR,4Z,9aR)-3-(cyclohexylmethylidene)-3a,6,7,8,9,9a-hexahydro-2H-cyclopenta[8]annulene-1,1-dicarboxylate

C24H36O4 — CID 177449532

IUPACdiethyl (3Z,3aR,4Z,9aR)-3-(cyclohexylmethylidene)-3a,6,7,8,9,9a-hexahydro-2H-cyclopenta[8]annulene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C/C(=C/C2CCCCC2)[C@@H]2/C=C\CCCC[C@H]21
InChIInChI=1S/C24H36O4/c1-3-27-22(25)24(23(26)28-4-2)17-19(16-18-12-8-7-9-13-18)20-14-10-5-6-11-15-21(20)24/h10,14,16,18,20-21H,3-9,11-13,15,17H2,1-2H3/b14-10-,19-16-/t20-,21+/m0/s1
InChIKeyKEIMPBAIFGUPTA-JUVMLDSLSA-N
MW388.55 g/mol
LogP5.37
Rot. Bonds5

About diethyl (3Z,3aR,4Z,9aR)-3-(cyclohexylmethylidene)-3a,6,7,8,9,9a-hexahydro-2H-cyclopenta[8]annulene-1,1-dicarboxylate

diethyl (3Z,3aR,4Z,9aR)-3-(cyclohexylmethylidene)-3a,6,7,8,9,9a-hexahydro-2H-cyclopenta[8]annulene-1,1-dicarboxylate (PubChem CID 177449532) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is diethyl (3Z,3aR,4Z,9aR)-3-(cyclohexylmethylidene)-3a,6,7,8,9,9a-hexahydro-2H-cyclopenta[8]annulene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (3Z,3aR,4Z,9aR)-3-(cyclohexylmethylidene)-3a,6,7,8,9,9a-hexahydro-2H-cyclopenta[8]annulene-1,1-dicarboxylate
PubChem CID177449532
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Namediethyl (3Z,3aR,4Z,9aR)-3-(cyclohexylmethylidene)-3a,6,7,8,9,9a-hexahydro-2H-cyclopenta[8]annulene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C/C(=C/C2CCCCC2)[C@@H]2/C=C\CCCC[C@H]21
InChIInChI=1S/C24H36O4/c1-3-27-22(25)24(23(26)28-4-2)17-19(16-18-12-8-7-9-13-18)20-14-10-5-6-11-15-21(20)24/h10,14,16,18,20-21H,3-9,11-13,15,17H2,1-2H3/b14-10-,19-16-/t20-,21+/m0/s1
InChIKeyKEIMPBAIFGUPTA-JUVMLDSLSA-N
XLogP5.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl (3Z,3aR,4Z,9aR)-3-(cyclohexylmethylidene)-3a,6,7,8,9,9a-hexahydro-2H-cyclopenta[8]annulene-1,1-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl (3Z,3aR,4Z,9aR)-3-(cyclohexylmethylidene)-3a,6,7,8,9,9a-hexahydro-2H-cyclopenta[8]annulene-1,1-dicarboxylate?
The IUPAC name of diethyl (3Z,3aR,4Z,9aR)-3-(cyclohexylmethylidene)-3a,6,7,8,9,9a-hexahydro-2H-cyclopenta[8]annulene-1,1-dicarboxylate (CID 177449532) is diethyl (3Z,3aR,4Z,9aR)-3-(cyclohexylmethylidene)-3a,6,7,8,9,9a-hexahydro-2H-cyclopenta[8]annulene-1,1-dicarboxylate.
What is the SMILES notation for diethyl (3Z,3aR,4Z,9aR)-3-(cyclohexylmethylidene)-3a,6,7,8,9,9a-hexahydro-2H-cyclopenta[8]annulene-1,1-dicarboxylate?
The canonical SMILES for diethyl (3Z,3aR,4Z,9aR)-3-(cyclohexylmethylidene)-3a,6,7,8,9,9a-hexahydro-2H-cyclopenta[8]annulene-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C/C(=C/C2CCCCC2)[C@@H]2/C=C\CCCC[C@H]21.
What is the InChIKey of diethyl (3Z,3aR,4Z,9aR)-3-(cyclohexylmethylidene)-3a,6,7,8,9,9a-hexahydro-2H-cyclopenta[8]annulene-1,1-dicarboxylate?
The InChIKey is KEIMPBAIFGUPTA-JUVMLDSLSA-N. The full InChI is InChI=1S/C24H36O4/c1-3-27-22(25)24(23(26)28-4-2)17-19(16-18-12-8-7-9-13-18)20-14-10-5-6-11-15-21(20)24/h10,14,16,18,20-21H,3-9,11-13,15,17H2,1-2H3/b14-10-,19-16-/t20-,21+/m0/s1.
What are the key properties of diethyl (3Z,3aR,4Z,9aR)-3-(cyclohexylmethylidene)-3a,6,7,8,9,9a-hexahydro-2H-cyclopenta[8]annulene-1,1-dicarboxylate?
diethyl (3Z,3aR,4Z,9aR)-3-(cyclohexylmethylidene)-3a,6,7,8,9,9a-hexahydro-2H-cyclopenta[8]annulene-1,1-dicarboxylate has a molecular weight of 388.55 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3Z,3aR,4Z,9aR)-3-(cyclohexylmethylidene)-3a,6,7,8,9,9a-hexahydro-2H-cyclopenta[8]annulene-1,1-dicarboxylate is sourced from PubChem (CID 177449532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).