ethane;tricyclo[5.2.1.02,6]decane;tricyclo[5.2.1.02,6]dec-3-ene;1,7,7-trimethylbicyclo[2.2.1]heptane

C36H66 — CID 158068036

About ethane;tricyclo[5.2.1.02,6]decane;tricyclo[5.2.1.02,6]dec-3-ene;1,7,7-trimethylbicyclo[2.2.1]heptane

ethane;tricyclo[5.2.1.02,6]decane;tricyclo[5.2.1.02,6]dec-3-ene;1,7,7-trimethylbicyclo[2.2.1]heptane (PubChem CID 158068036) has the molecular formula C36H66 and a molecular weight of 498.92 g/mol. Its IUPAC name is ethane;tricyclo[5.2.1.02,6]decane;tricyclo[5.2.1.02,6]dec-3-ene;1,7,7-trimethylbicyclo[2.2.1]heptane.

Molecular Properties

• Compound Name: ethane;tricyclo[5.2.1.02,6]decane;tricyclo[5.2.1.02,6]dec-3-ene;1,7,7-trimethylbicyclo[2.2.1]heptane
• PubChem CID: 158068036
• Molecular Formula: C36H66
• Molecular Weight: 498.92 g/mol
• Exact Mass: 498.52
• IUPAC Name: ethane;tricyclo[5.2.1.02,6]decane;tricyclo[5.2.1.02,6]dec-3-ene;1,7,7-trimethylbicyclo[2.2.1]heptane
• SMILES: C1=CC2C3CCC(C3)C2C1.C1CC2C3CCC(C3)C2C1.CC.CC.CC.CC12CCC(CC1)C2(C)C
• InChI: InChI=1S/C10H16.C10H14.C10H18.3C2H6/c2*1-2-9-7-4-5-8(6-7)10(9)3-1;1-9(2)8-4-6-10(9,3)7-5-8;3*1-2/h7-10H,1-6H2;1-2,7-10H,3-6H2;8H,4-7H2,1-3H3;3*1-2H3
• InChIKey: FLMAIGLYMKHXGZ-UHFFFAOYSA-N
• XLogP: 11.74
• TPSA: 0.00 Ų
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.92
LogP ≤ 5	11.74
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 ethane;tricyclo[5.2.1.02,6]decane;tricyclo[5.2.1.02,6]dec-3-ene;1,7,7-trimethylbicyclo[2.2.1]heptane?

The IUPAC name of ethane;tricyclo[5.2.1.02,6]decane;tricyclo[5.2.1.02,6]dec-3-ene;1,7,7-trimethylbicyclo[2.2.1]heptane (CID 158068036) is ethane;tricyclo[5.2.1.02,6]decane;tricyclo[5.2.1.02,6]dec-3-ene;1,7,7-trimethylbicyclo[2.2.1]heptane.

What is the SMILES notation for ethane;tricyclo[5.2.1.02,6]decane;tricyclo[5.2.1.02,6]dec-3-ene;1,7,7-trimethylbicyclo[2.2.1]heptane?

The canonical SMILES for ethane;tricyclo[5.2.1.02,6]decane;tricyclo[5.2.1.02,6]dec-3-ene;1,7,7-trimethylbicyclo[2.2.1]heptane is C1=CC2C3CCC(C3)C2C1.C1CC2C3CCC(C3)C2C1.CC.CC.CC.CC12CCC(CC1)C2(C)C.

What is the InChIKey of ethane;tricyclo[5.2.1.02,6]decane;tricyclo[5.2.1.02,6]dec-3-ene;1,7,7-trimethylbicyclo[2.2.1]heptane?

The InChIKey is FLMAIGLYMKHXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16.C10H14.C10H18.3C2H6/c2*1-2-9-7-4-5-8(6-7)10(9)3-1;1-9(2)8-4-6-10(9,3)7-5-8;3*1-2/h7-10H,1-6H2;1-2,7-10H,3-6H2;8H,4-7H2,1-3H3;3*1-2H3.

What are the key properties of ethane;tricyclo[5.2.1.02,6]decane;tricyclo[5.2.1.02,6]dec-3-ene;1,7,7-trimethylbicyclo[2.2.1]heptane?

ethane;tricyclo[5.2.1.02,6]decane;tricyclo[5.2.1.02,6]dec-3-ene;1,7,7-trimethylbicyclo[2.2.1]heptane has a molecular weight of 498.92 g/mol, XLogP of 11.74, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;tricyclo[5.2.1.02,6]decane;tricyclo[5.2.1.02,6]dec-3-ene;1,7,7-trimethylbicyclo[2.2.1]heptane is sourced from PubChem (CID 158068036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).