(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(1-ethoxyethoxy)propanoate

C25H42O4 — CID 18336217

About (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(1-ethoxyethoxy)propanoate

(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(1-ethoxyethoxy)propanoate (PubChem CID 18336217) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(1-ethoxyethoxy)propanoate.

Molecular Properties

• Compound Name: (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(1-ethoxyethoxy)propanoate
• PubChem CID: 18336217
• Molecular Formula: C25H42O4
• Molecular Weight: 406.61 g/mol
• Exact Mass: 406.31
• IUPAC Name: (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(1-ethoxyethoxy)propanoate
• SMILES: CCOC(C)OC(CC(=O)OC1(CC)CC2CCC1C2)C1CC2CC1C(C)C2C
• InChI: InChI=1S/C25H42O4/c1-6-25(14-18-8-9-20(25)10-18)29-24(26)13-23(28-17(5)27-7-2)22-12-19-11-21(22)16(4)15(19)3/h15-23H,6-14H2,1-5H3
• InChIKey: ZIAXJSJFWQZDFD-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.61
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(1-ethoxyethoxy)propanoate?

The IUPAC name of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(1-ethoxyethoxy)propanoate (CID 18336217) is (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(1-ethoxyethoxy)propanoate.

What is the SMILES notation for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(1-ethoxyethoxy)propanoate?

The canonical SMILES for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(1-ethoxyethoxy)propanoate is CCOC(C)OC(CC(=O)OC1(CC)CC2CCC1C2)C1CC2CC1C(C)C2C.

What is the InChIKey of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(1-ethoxyethoxy)propanoate?

The InChIKey is ZIAXJSJFWQZDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O4/c1-6-25(14-18-8-9-20(25)10-18)29-24(26)13-23(28-17(5)27-7-2)22-12-19-11-21(22)16(4)15(19)3/h15-23H,6-14H2,1-5H3.

What are the key properties of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(1-ethoxyethoxy)propanoate?

(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(1-ethoxyethoxy)propanoate has a molecular weight of 406.61 g/mol, XLogP of 5.58, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(1-ethoxyethoxy)propanoate is sourced from PubChem (CID 18336217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).