2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)propan-2-yloxy]propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C22H30O5 — CID 168788157

About 2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)propan-2-yloxy]propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)propan-2-yloxy]propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 168788157) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is 2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)propan-2-yloxy]propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)propan-2-yloxy]propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
• PubChem CID: 168788157
• Molecular Formula: C22H30O5
• Molecular Weight: 374.48 g/mol
• Exact Mass: 374.21
• IUPAC Name: 2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)propan-2-yloxy]propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
• SMILES: CC(COC(=O)C1CC2C=CC1C2)OC(C)COC(=O)C1CC2C=CC1C2
• InChI: InChI=1S/C22H30O5/c1-13(11-25-21(23)19-9-15-3-5-17(19)7-15)27-14(2)12-26-22(24)20-10-16-4-6-18(20)8-16/h3-6,13-20H,7-12H2,1-2H3
• InChIKey: VEJPQUYQSCRWBB-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.48
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)propan-2-yloxy]propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?

The IUPAC name of 2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)propan-2-yloxy]propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 168788157) is 2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)propan-2-yloxy]propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

What is the SMILES notation for 2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)propan-2-yloxy]propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?

The canonical SMILES for 2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)propan-2-yloxy]propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(COC(=O)C1CC2C=CC1C2)OC(C)COC(=O)C1CC2C=CC1C2.

What is the InChIKey of 2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)propan-2-yloxy]propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?

The InChIKey is VEJPQUYQSCRWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O5/c1-13(11-25-21(23)19-9-15-3-5-17(19)7-15)27-14(2)12-26-22(24)20-10-16-4-6-18(20)8-16/h3-6,13-20H,7-12H2,1-2H3.

What are the key properties of 2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)propan-2-yloxy]propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?

2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)propan-2-yloxy]propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)propan-2-yloxy]propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 168788157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).