2,2-bis(bicyclo[2.2.1]hept-2-ene-2-carbonyloxymethyl)butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate

C30H38O6 — CID 57186513

About 2,2-bis(bicyclo[2.2.1]hept-2-ene-2-carbonyloxymethyl)butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate

2,2-bis(bicyclo[2.2.1]hept-2-ene-2-carbonyloxymethyl)butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate (PubChem CID 57186513) has the molecular formula C30H38O6 and a molecular weight of 494.63 g/mol. Its IUPAC name is 2,2-bis(bicyclo[2.2.1]hept-2-ene-2-carbonyloxymethyl)butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-bis(bicyclo[2.2.1]hept-2-ene-2-carbonyloxymethyl)butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate
• PubChem CID: 57186513
• Molecular Formula: C30H38O6
• Molecular Weight: 494.63 g/mol
• Exact Mass: 494.27
• IUPAC Name: 2,2-bis(bicyclo[2.2.1]hept-2-ene-2-carbonyloxymethyl)butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate
• SMILES: CCC(COC(=O)C1=CC2CCC1C2)(COC(=O)C1=CC2CCC1C2)COC(=O)C1=CC2CCC1C2
• InChI: InChI=1S/C30H38O6/c1-2-30(15-34-27(31)24-12-18-3-6-21(24)9-18,16-35-28(32)25-13-19-4-7-22(25)10-19)17-36-29(33)26-14-20-5-8-23(26)11-20/h12-14,18-23H,2-11,15-17H2,1H3
• InChIKey: RKEVSJSHKKLELG-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.63
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(bicyclo[2.2.1]hept-2-ene-2-carbonyloxymethyl)butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate?

The IUPAC name of 2,2-bis(bicyclo[2.2.1]hept-2-ene-2-carbonyloxymethyl)butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate (CID 57186513) is 2,2-bis(bicyclo[2.2.1]hept-2-ene-2-carbonyloxymethyl)butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate.

What is the SMILES notation for 2,2-bis(bicyclo[2.2.1]hept-2-ene-2-carbonyloxymethyl)butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate?

The canonical SMILES for 2,2-bis(bicyclo[2.2.1]hept-2-ene-2-carbonyloxymethyl)butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate is CCC(COC(=O)C1=CC2CCC1C2)(COC(=O)C1=CC2CCC1C2)COC(=O)C1=CC2CCC1C2.

What is the InChIKey of 2,2-bis(bicyclo[2.2.1]hept-2-ene-2-carbonyloxymethyl)butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate?

The InChIKey is RKEVSJSHKKLELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O6/c1-2-30(15-34-27(31)24-12-18-3-6-21(24)9-18,16-35-28(32)25-13-19-4-7-22(25)10-19)17-36-29(33)26-14-20-5-8-23(26)11-20/h12-14,18-23H,2-11,15-17H2,1H3.

What are the key properties of 2,2-bis(bicyclo[2.2.1]hept-2-ene-2-carbonyloxymethyl)butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate?

2,2-bis(bicyclo[2.2.1]hept-2-ene-2-carbonyloxymethyl)butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate has a molecular weight of 494.63 g/mol, XLogP of 5.08, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-bis(bicyclo[2.2.1]hept-2-ene-2-carbonyloxymethyl)butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate is sourced from PubChem (CID 57186513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).