2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate

C35H60O4 — CID 158269161

About 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate

2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate (PubChem CID 158269161) has the molecular formula C35H60O4 and a molecular weight of 544.86 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate
• PubChem CID: 158269161
• Molecular Formula: C35H60O4
• Molecular Weight: 544.86 g/mol
• Exact Mass: 544.45
• IUPAC Name: 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC(C)(C)C1CC2CCC1C2
• InChI: InChI=1S/C19H32O2.C16H28O2/c1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-6-15(2,3)14(17)18-16(4,5)13-10-11-7-8-12(13)9-11/h13-15H,6-12H2,1-5H3;11-13H,6-10H2,1-5H3
• InChIKey: GIUXULLTEWRWRT-UHFFFAOYSA-N
• XLogP: 9.14
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.86
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate?

The IUPAC name of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate (CID 158269161) is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate.

What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate?

The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC(C)(C)C1CC2CCC1C2.

What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate?

The InChIKey is GIUXULLTEWRWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2.C16H28O2/c1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-6-15(2,3)14(17)18-16(4,5)13-10-11-7-8-12(13)9-11/h13-15H,6-12H2,1-5H3;11-13H,6-10H2,1-5H3.

What are the key properties of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate?

2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate has a molecular weight of 544.86 g/mol, XLogP of 9.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 158269161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).