(2-methyl-2-adamantyl) 10-(4,4-dimethyl-2-propan-2-ylpentanoyl)oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C34H52O4 — CID 122499955

About (2-methyl-2-adamantyl) 10-(4,4-dimethyl-2-propan-2-ylpentanoyl)oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

(2-methyl-2-adamantyl) 10-(4,4-dimethyl-2-propan-2-ylpentanoyl)oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 122499955) has the molecular formula C34H52O4 and a molecular weight of 524.79 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 10-(4,4-dimethyl-2-propan-2-ylpentanoyl)oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

• Compound Name: (2-methyl-2-adamantyl) 10-(4,4-dimethyl-2-propan-2-ylpentanoyl)oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
• PubChem CID: 122499955
• Molecular Formula: C34H52O4
• Molecular Weight: 524.79 g/mol
• Exact Mass: 524.39
• IUPAC Name: (2-methyl-2-adamantyl) 10-(4,4-dimethyl-2-propan-2-ylpentanoyl)oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
• SMILES: CC(C)C(CC(C)(C)C)C(=O)OC1CC2CC1C1C3CC(CC3C(=O)OC3(C)C4CC5CC(C4)CC3C5)C21
• InChI: InChI=1S/C34H52O4/c1-17(2)27(16-33(3,4)5)31(35)37-28-15-21-14-26(28)30-24-12-20(29(21)30)13-25(24)32(36)38-34(6)22-8-18-7-19(10-22)11-23(34)9-18/h17-30H,7-16H2,1-6H3
• InChIKey: PSOZUEPOMQLEEH-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.79
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 10-(4,4-dimethyl-2-propan-2-ylpentanoyl)oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?

The IUPAC name of (2-methyl-2-adamantyl) 10-(4,4-dimethyl-2-propan-2-ylpentanoyl)oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 122499955) is (2-methyl-2-adamantyl) 10-(4,4-dimethyl-2-propan-2-ylpentanoyl)oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

What is the SMILES notation for (2-methyl-2-adamantyl) 10-(4,4-dimethyl-2-propan-2-ylpentanoyl)oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?

The canonical SMILES for (2-methyl-2-adamantyl) 10-(4,4-dimethyl-2-propan-2-ylpentanoyl)oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is CC(C)C(CC(C)(C)C)C(=O)OC1CC2CC1C1C3CC(CC3C(=O)OC3(C)C4CC5CC(C4)CC3C5)C21.

What is the InChIKey of (2-methyl-2-adamantyl) 10-(4,4-dimethyl-2-propan-2-ylpentanoyl)oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?

The InChIKey is PSOZUEPOMQLEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52O4/c1-17(2)27(16-33(3,4)5)31(35)37-28-15-21-14-26(28)30-24-12-20(29(21)30)13-25(24)32(36)38-34(6)22-8-18-7-19(10-22)11-23(34)9-18/h17-30H,7-16H2,1-6H3.

What are the key properties of (2-methyl-2-adamantyl) 10-(4,4-dimethyl-2-propan-2-ylpentanoyl)oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?

(2-methyl-2-adamantyl) 10-(4,4-dimethyl-2-propan-2-ylpentanoyl)oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 524.79 g/mol, XLogP of 7.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methyl-2-adamantyl) 10-(4,4-dimethyl-2-propan-2-ylpentanoyl)oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 122499955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).