(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]ethyl] 2,2-dimethylbutanoate

C33H50O8 — CID 91597675

About (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]ethyl] 2,2-dimethylbutanoate

(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]ethyl] 2,2-dimethylbutanoate (PubChem CID 91597675) has the molecular formula C33H50O8 and a molecular weight of 574.76 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]ethyl] 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]ethyl] 2,2-dimethylbutanoate
• PubChem CID: 91597675
• Molecular Formula: C33H50O8
• Molecular Weight: 574.76 g/mol
• Exact Mass: 574.35
• IUPAC Name: (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]ethyl] 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C(=O)CC1C3C2
• InChI: InChI=1S/C17H24O5.C16H26O3/c1-4-17(2,3)16(20)21-8-14(19)22-15-9-5-10-11(6-9)13(18)7-12(10)15;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16/h9-12,15H,4-8H2,1-3H3;11-12,18H,4-10H2,1-3H3
• InChIKey: LAECEYXKAIVSFZ-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.76
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]ethyl] 2,2-dimethylbutanoate?

The IUPAC name of (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]ethyl] 2,2-dimethylbutanoate (CID 91597675) is (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]ethyl] 2,2-dimethylbutanoate.

What is the SMILES notation for (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]ethyl] 2,2-dimethylbutanoate?

The canonical SMILES for (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]ethyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C(=O)CC1C3C2.

What is the InChIKey of (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]ethyl] 2,2-dimethylbutanoate?

The InChIKey is LAECEYXKAIVSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5.C16H26O3/c1-4-17(2,3)16(20)21-8-14(19)22-15-9-5-10-11(6-9)13(18)7-12(10)15;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16/h9-12,15H,4-8H2,1-3H3;11-12,18H,4-10H2,1-3H3.

What are the key properties of (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]ethyl] 2,2-dimethylbutanoate?

(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]ethyl] 2,2-dimethylbutanoate has a molecular weight of 574.76 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-2-tricyclo[4.2.1.03,7]nonanyl)oxy]ethyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 91597675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).