[3-(2,2-dimethylpropoxymethoxy)-5-[(2-methylpropan-2-yl)oxymethoxy]-1-adamantyl] 2,2-dimethylbutanoate

C27H48O6 — CID 58040843

About [3-(2,2-dimethylpropoxymethoxy)-5-[(2-methylpropan-2-yl)oxymethoxy]-1-adamantyl] 2,2-dimethylbutanoate

[3-(2,2-dimethylpropoxymethoxy)-5-[(2-methylpropan-2-yl)oxymethoxy]-1-adamantyl] 2,2-dimethylbutanoate (PubChem CID 58040843) has the molecular formula C27H48O6 and a molecular weight of 468.68 g/mol. Its IUPAC name is [3-(2,2-dimethylpropoxymethoxy)-5-[(2-methylpropan-2-yl)oxymethoxy]-1-adamantyl] 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [3-(2,2-dimethylpropoxymethoxy)-5-[(2-methylpropan-2-yl)oxymethoxy]-1-adamantyl] 2,2-dimethylbutanoate
• PubChem CID: 58040843
• Molecular Formula: C27H48O6
• Molecular Weight: 468.68 g/mol
• Exact Mass: 468.35
• IUPAC Name: [3-(2,2-dimethylpropoxymethoxy)-5-[(2-methylpropan-2-yl)oxymethoxy]-1-adamantyl] 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC12CC3CC(OCOCC(C)(C)C)(CC(OCOC(C)(C)C)(C3)C1)C2
• InChI: InChI=1S/C27H48O6/c1-10-24(8,9)21(28)33-27-13-20-11-25(15-27,31-18-29-17-22(2,3)4)14-26(12-20,16-27)32-19-30-23(5,6)7/h20H,10-19H2,1-9H3
• InChIKey: PNZPCGMTPMFJNV-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.68
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dimethylpropoxymethoxy)-5-[(2-methylpropan-2-yl)oxymethoxy]-1-adamantyl] 2,2-dimethylbutanoate?

The IUPAC name of [3-(2,2-dimethylpropoxymethoxy)-5-[(2-methylpropan-2-yl)oxymethoxy]-1-adamantyl] 2,2-dimethylbutanoate (CID 58040843) is [3-(2,2-dimethylpropoxymethoxy)-5-[(2-methylpropan-2-yl)oxymethoxy]-1-adamantyl] 2,2-dimethylbutanoate.

What is the SMILES notation for [3-(2,2-dimethylpropoxymethoxy)-5-[(2-methylpropan-2-yl)oxymethoxy]-1-adamantyl] 2,2-dimethylbutanoate?

The canonical SMILES for [3-(2,2-dimethylpropoxymethoxy)-5-[(2-methylpropan-2-yl)oxymethoxy]-1-adamantyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC12CC3CC(OCOCC(C)(C)C)(CC(OCOC(C)(C)C)(C3)C1)C2.

What is the InChIKey of [3-(2,2-dimethylpropoxymethoxy)-5-[(2-methylpropan-2-yl)oxymethoxy]-1-adamantyl] 2,2-dimethylbutanoate?

The InChIKey is PNZPCGMTPMFJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O6/c1-10-24(8,9)21(28)33-27-13-20-11-25(15-27,31-18-29-17-22(2,3)4)14-26(12-20,16-27)32-19-30-23(5,6)7/h20H,10-19H2,1-9H3.

What are the key properties of [3-(2,2-dimethylpropoxymethoxy)-5-[(2-methylpropan-2-yl)oxymethoxy]-1-adamantyl] 2,2-dimethylbutanoate?

[3-(2,2-dimethylpropoxymethoxy)-5-[(2-methylpropan-2-yl)oxymethoxy]-1-adamantyl] 2,2-dimethylbutanoate has a molecular weight of 468.68 g/mol, XLogP of 6.01, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2,2-dimethylpropoxymethoxy)-5-[(2-methylpropan-2-yl)oxymethoxy]-1-adamantyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58040843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).