(5E)-5-[(3-ethenyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)methylidene]-2',3-dimethyl-2'-propylspiro[bicyclo[2.2.1]heptane-2,1'-cyclopropane]

C25H36 — CID 23517773

About (5E)-5-[(3-ethenyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)methylidene]-2',3-dimethyl-2'-propylspiro[bicyclo[2.2.1]heptane-2,1'-cyclopropane]

(5E)-5-[(3-ethenyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)methylidene]-2',3-dimethyl-2'-propylspiro[bicyclo[2.2.1]heptane-2,1'-cyclopropane] (PubChem CID 23517773) has the molecular formula C25H36 and a molecular weight of 336.56 g/mol. Its IUPAC name is (5E)-5-[(3-ethenyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)methylidene]-2',3-dimethyl-2'-propylspiro[bicyclo[2.2.1]heptane-2,1'-cyclopropane].

Molecular Properties

• Compound Name: (5E)-5-[(3-ethenyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)methylidene]-2',3-dimethyl-2'-propylspiro[bicyclo[2.2.1]heptane-2,1'-cyclopropane]
• PubChem CID: 23517773
• Molecular Formula: C25H36
• Molecular Weight: 336.56 g/mol
• Exact Mass: 336.28
• IUPAC Name: (5E)-5-[(3-ethenyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)methylidene]-2',3-dimethyl-2'-propylspiro[bicyclo[2.2.1]heptane-2,1'-cyclopropane]
• SMILES: C=CC1CC(/C=C2\CC3CC2C(C)C32CC2(C)CCC)C2C=CCC12
• InChI: InChI=1S/C25H36/c1-5-10-24(4)15-25(24)16(3)23-14-20(25)13-19(23)12-18-11-17(6-2)21-8-7-9-22(18)21/h6-7,9,12,16-18,20-23H,2,5,8,10-11,13-15H2,1,3-4H3/b19-12+
• InChIKey: JNYLAOFCRRPBRJ-XDHOZWIPSA-N
• XLogP: 6.80
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	336.56
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-ethenyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)methylidene]-2',3-dimethyl-2'-propylspiro[bicyclo[2.2.1]heptane-2,1'-cyclopropane]?

The IUPAC name of (5E)-5-[(3-ethenyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)methylidene]-2',3-dimethyl-2'-propylspiro[bicyclo[2.2.1]heptane-2,1'-cyclopropane] (CID 23517773) is (5E)-5-[(3-ethenyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)methylidene]-2',3-dimethyl-2'-propylspiro[bicyclo[2.2.1]heptane-2,1'-cyclopropane].

What is the SMILES notation for (5E)-5-[(3-ethenyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)methylidene]-2',3-dimethyl-2'-propylspiro[bicyclo[2.2.1]heptane-2,1'-cyclopropane]?

The canonical SMILES for (5E)-5-[(3-ethenyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)methylidene]-2',3-dimethyl-2'-propylspiro[bicyclo[2.2.1]heptane-2,1'-cyclopropane] is C=CC1CC(/C=C2\CC3CC2C(C)C32CC2(C)CCC)C2C=CCC12.

What is the InChIKey of (5E)-5-[(3-ethenyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)methylidene]-2',3-dimethyl-2'-propylspiro[bicyclo[2.2.1]heptane-2,1'-cyclopropane]?

The InChIKey is JNYLAOFCRRPBRJ-XDHOZWIPSA-N. The full InChI is InChI=1S/C25H36/c1-5-10-24(4)15-25(24)16(3)23-14-20(25)13-19(23)12-18-11-17(6-2)21-8-7-9-22(18)21/h6-7,9,12,16-18,20-23H,2,5,8,10-11,13-15H2,1,3-4H3/b19-12+.

What are the key properties of (5E)-5-[(3-ethenyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)methylidene]-2',3-dimethyl-2'-propylspiro[bicyclo[2.2.1]heptane-2,1'-cyclopropane]?

(5E)-5-[(3-ethenyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)methylidene]-2',3-dimethyl-2'-propylspiro[bicyclo[2.2.1]heptane-2,1'-cyclopropane] has a molecular weight of 336.56 g/mol, XLogP of 6.80, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-ethenyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)methylidene]-2',3-dimethyl-2'-propylspiro[bicyclo[2.2.1]heptane-2,1'-cyclopropane] is sourced from PubChem (CID 23517773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).