1-(2-adamantyloxy)ethyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methyl 2,2-dimethylbutanoate

C32H50O5 — CID 90978913

About 1-(2-adamantyloxy)ethyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methyl 2,2-dimethylbutanoate

1-(2-adamantyloxy)ethyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methyl 2,2-dimethylbutanoate (PubChem CID 90978913) has the molecular formula C32H50O5 and a molecular weight of 514.75 g/mol. Its IUPAC name is 1-(2-adamantyloxy)ethyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 1-(2-adamantyloxy)ethyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methyl 2,2-dimethylbutanoate
• PubChem CID: 90978913
• Molecular Formula: C32H50O5
• Molecular Weight: 514.75 g/mol
• Exact Mass: 514.37
• IUPAC Name: 1-(2-adamantyloxy)ethyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methyl 2,2-dimethylbutanoate
• SMILES: CC(OC(=O)C1CC2CC1C1C3CCC(C3)C21)OC1C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC
• InChI: InChI=1S/C25H36O3.C7H14O2/c1-12(27-24-18-5-13-4-14(7-18)8-19(24)6-13)28-25(26)21-11-17-10-20(21)23-16-3-2-15(9-16)22(17)23;1-5-7(2,3)6(8)9-4/h12-24H,2-11H2,1H3;5H2,1-4H3
• InChIKey: JWDDZDOHXJXVHI-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.75
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyloxy)ethyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methyl 2,2-dimethylbutanoate?

The IUPAC name of 1-(2-adamantyloxy)ethyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methyl 2,2-dimethylbutanoate (CID 90978913) is 1-(2-adamantyloxy)ethyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methyl 2,2-dimethylbutanoate.

What is the SMILES notation for 1-(2-adamantyloxy)ethyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methyl 2,2-dimethylbutanoate?

The canonical SMILES for 1-(2-adamantyloxy)ethyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methyl 2,2-dimethylbutanoate is CC(OC(=O)C1CC2CC1C1C3CCC(C3)C21)OC1C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC.

What is the InChIKey of 1-(2-adamantyloxy)ethyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methyl 2,2-dimethylbutanoate?

The InChIKey is JWDDZDOHXJXVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O3.C7H14O2/c1-12(27-24-18-5-13-4-14(7-18)8-19(24)6-13)28-25(26)21-11-17-10-20(21)23-16-3-2-15(9-16)22(17)23;1-5-7(2,3)6(8)9-4/h12-24H,2-11H2,1H3;5H2,1-4H3.

What are the key properties of 1-(2-adamantyloxy)ethyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methyl 2,2-dimethylbutanoate?

1-(2-adamantyloxy)ethyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methyl 2,2-dimethylbutanoate has a molecular weight of 514.75 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-adamantyloxy)ethyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 90978913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).