2-[3-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxy]-2,2-bis[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxymethyl]propoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C45H60O12 — CID 121399474

About 2-[3-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxy]-2,2-bis[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxymethyl]propoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

2-[3-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxy]-2,2-bis[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxymethyl]propoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 121399474) has the molecular formula C45H60O12 and a molecular weight of 792.96 g/mol. Its IUPAC name is 2-[3-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxy]-2,2-bis[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxymethyl]propoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2-[3-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxy]-2,2-bis[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxymethyl]propoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
• PubChem CID: 121399474
• Molecular Formula: C45H60O12
• Molecular Weight: 792.96 g/mol
• Exact Mass: 792.41
• IUPAC Name: 2-[3-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxy]-2,2-bis[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxymethyl]propoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
• SMILES: O=C(OCCOCC(COCCOC(=O)C1CC2C=CC1C2)(COCCOC(=O)C1CC2C=CC1C2)COCCOC(=O)C1CC2C=CC1C2)C1CC2C=CC1C2
• InChI: InChI=1S/C45H60O12/c46-41(37-21-29-1-5-33(37)17-29)54-13-9-50-25-45(26-51-10-14-55-42(47)38-22-30-2-6-34(38)18-30,27-52-11-15-56-43(48)39-23-31-3-7-35(39)19-31)28-53-12-16-57-44(49)40-24-32-4-8-36(40)20-32/h1-8,29-40H,9-28H2
• InChIKey: JKFZUPSJLAQYGD-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 142.12 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.96
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxy]-2,2-bis[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxymethyl]propoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?

The IUPAC name of 2-[3-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxy]-2,2-bis[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxymethyl]propoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 121399474) is 2-[3-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxy]-2,2-bis[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxymethyl]propoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

What is the SMILES notation for 2-[3-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxy]-2,2-bis[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxymethyl]propoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?

The canonical SMILES for 2-[3-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxy]-2,2-bis[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxymethyl]propoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OCCOCC(COCCOC(=O)C1CC2C=CC1C2)(COCCOC(=O)C1CC2C=CC1C2)COCCOC(=O)C1CC2C=CC1C2)C1CC2C=CC1C2.

What is the InChIKey of 2-[3-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxy]-2,2-bis[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxymethyl]propoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?

The InChIKey is JKFZUPSJLAQYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H60O12/c46-41(37-21-29-1-5-33(37)17-29)54-13-9-50-25-45(26-51-10-14-55-42(47)38-22-30-2-6-34(38)18-30,27-52-11-15-56-43(48)39-23-31-3-7-35(39)19-31)28-53-12-16-57-44(49)40-24-32-4-8-36(40)20-32/h1-8,29-40H,9-28H2.

What are the key properties of 2-[3-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxy]-2,2-bis[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxymethyl]propoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?

2-[3-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxy]-2,2-bis[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxymethyl]propoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 792.96 g/mol, XLogP of 5.06, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxy]-2,2-bis[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxymethyl]propoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 121399474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).