[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3-carbamoyloxy-1-adamantyl) 2,2-dimethylbutanoate

C35H55F6NO8 — CID 160689333

About [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3-carbamoyloxy-1-adamantyl) 2,2-dimethylbutanoate

[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3-carbamoyloxy-1-adamantyl) 2,2-dimethylbutanoate (PubChem CID 160689333) has the molecular formula C35H55F6NO8 and a molecular weight of 731.81 g/mol. Its IUPAC name is [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3-carbamoyloxy-1-adamantyl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3-carbamoyloxy-1-adamantyl) 2,2-dimethylbutanoate
• PubChem CID: 160689333
• Molecular Formula: C35H55F6NO8
• Molecular Weight: 731.81 g/mol
• Exact Mass: 731.38
• IUPAC Name: [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3-carbamoyloxy-1-adamantyl) 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC12CC3CC(CC(OC(N)=O)(C3)C1)C2.CCC(C)(C)C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1
• InChI: InChI=1S/C18H28F6O4.C17H27NO4/c1-6-14(2,3)13(25)28-12-8-10(15(4,26)17(19,20)21)7-11(9-12)16(5,27)18(22,23)24;1-4-15(2,3)13(19)21-16-6-11-5-12(7-16)9-17(8-11,10-16)22-14(18)20/h10-12,26-27H,6-9H2,1-5H3;11-12H,4-10H2,1-3H3,(H2,18,20)
• InChIKey: RPEXCDAAGCEXIC-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 145.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.81
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	3
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 [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3-carbamoyloxy-1-adamantyl) 2,2-dimethylbutanoate?

The IUPAC name of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3-carbamoyloxy-1-adamantyl) 2,2-dimethylbutanoate (CID 160689333) is [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3-carbamoyloxy-1-adamantyl) 2,2-dimethylbutanoate.

What is the SMILES notation for [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3-carbamoyloxy-1-adamantyl) 2,2-dimethylbutanoate?

The canonical SMILES for [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3-carbamoyloxy-1-adamantyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC12CC3CC(CC(OC(N)=O)(C3)C1)C2.CCC(C)(C)C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1.

What is the InChIKey of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3-carbamoyloxy-1-adamantyl) 2,2-dimethylbutanoate?

The InChIKey is RPEXCDAAGCEXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F6O4.C17H27NO4/c1-6-14(2,3)13(25)28-12-8-10(15(4,26)17(19,20)21)7-11(9-12)16(5,27)18(22,23)24;1-4-15(2,3)13(19)21-16-6-11-5-12(7-16)9-17(8-11,10-16)22-14(18)20/h10-12,26-27H,6-9H2,1-5H3;11-12H,4-10H2,1-3H3,(H2,18,20).

What are the key properties of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3-carbamoyloxy-1-adamantyl) 2,2-dimethylbutanoate?

[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3-carbamoyloxy-1-adamantyl) 2,2-dimethylbutanoate has a molecular weight of 731.81 g/mol, XLogP of 7.53, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3-carbamoyloxy-1-adamantyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 160689333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).