[2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate

C28H38F4O7 — CID 89280250

About [2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate

[2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate (PubChem CID 89280250) has the molecular formula C28H38F4O7 and a molecular weight of 562.60 g/mol. Its IUPAC name is [2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate.

Molecular Properties

• Compound Name: [2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate
• PubChem CID: 89280250
• Molecular Formula: C28H38F4O7
• Molecular Weight: 562.60 g/mol
• Exact Mass: 562.26
• IUPAC Name: [2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate
• SMILES: CC(F)(F)C(F)(F)OCC(COC(=O)C12CC3CC(C1)C(O)C(C3)C2)OC(=O)C12CC3CC(C1)C(O)C(C3)C2
• InChI: InChI=1S/C28H38F4O7/c1-25(29,30)28(31,32)38-13-20(39-24(36)27-7-15-4-18(10-27)22(34)19(5-15)11-27)12-37-23(35)26-6-14-2-16(8-26)21(33)17(3-14)9-26/h14-22,33-34H,2-13H2,1H3
• InChIKey: AJXUEXJOOGKKNR-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.60
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate?

The IUPAC name of [2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate (CID 89280250) is [2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate.

What is the SMILES notation for [2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate?

The canonical SMILES for [2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate is CC(F)(F)C(F)(F)OCC(COC(=O)C12CC3CC(C1)C(O)C(C3)C2)OC(=O)C12CC3CC(C1)C(O)C(C3)C2.

What is the InChIKey of [2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate?

The InChIKey is AJXUEXJOOGKKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F4O7/c1-25(29,30)28(31,32)38-13-20(39-24(36)27-7-15-4-18(10-27)22(34)19(5-15)11-27)12-37-23(35)26-6-14-2-16(8-26)21(33)17(3-14)9-26/h14-22,33-34H,2-13H2,1H3.

What are the key properties of [2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate?

[2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate has a molecular weight of 562.60 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 89280250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).