3-[(3,3-difluoro-4,4-dimethylpentoxy)methyl]adamantan-1-ol;5-[(3,3-difluoro-4,4-dimethylpentoxy)methyl]adamantan-2-ol;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-(3-hydroxyadamantane-1-carbonyl)oxypropyl] 3-hydroxyadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-hydroxypropyl] 3-hydroxyadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-hydroxypropyl] 4-oxoadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-(4-oxoadamantane-1-carbonyl)oxypropyl] 4-oxoadamantane-1-carboxylate

C134H202F12O28 — CID 160909596

About 3-[(3,3-difluoro-4,4-dimethylpentoxy)methyl]adamantan-1-ol;5-[(3,3-difluoro-4,4-dimethylpentoxy)methyl]adamantan-2-ol;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-(3-hydroxyadamantane-1-carbonyl)oxypropyl] 3-hydroxyadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-hydroxypropyl] 3-hydroxyadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-hydroxypropyl] 4-oxoadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-(4-oxoadamantane-1-carbonyl)oxypropyl] 4-oxoadamantane-1-carboxylate

3-[(3,3-difluoro-4,4-dimethylpentoxy)methyl]adamantan-1-ol;5-[(3,3-difluoro-4,4-dimethylpentoxy)methyl]adamantan-2-ol;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-(3-hydroxyadamantane-1-carbonyl)oxypropyl] 3-hydroxyadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-hydroxypropyl] 3-hydroxyadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-hydroxypropyl] 4-oxoadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-(4-oxoadamantane-1-carbonyl)oxypropyl] 4-oxoadamantane-1-carboxylate (PubChem CID 160909596) has the molecular formula C134H202F12O28 and a molecular weight of 2489.04 g/mol. Its IUPAC name is 3-[(3,3-difluoro-4,4-dimethylpentoxy)methyl]adamantan-1-ol;5-[(3,3-difluoro-4,4-dimethylpentoxy)methyl]adamantan-2-ol;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-(3-hydroxyadamantane-1-carbonyl)oxypropyl] 3-hydroxyadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-hydroxypropyl] 3-hydroxyadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-hydroxypropyl] 4-oxoadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-(4-oxoadamantane-1-carbonyl)oxypropyl] 4-oxoadamantane-1-carboxylate.

Molecular Properties

• Compound Name: 3-[(3,3-difluoro-4,4-dimethylpentoxy)methyl]adamantan-1-ol;5-[(3,3-difluoro-4,4-dimethylpentoxy)methyl]adamantan-2-ol;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-(3-hydroxyadamantane-1-carbonyl)oxypropyl] 3-hydroxyadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-hydroxypropyl] 3-hydroxyadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-hydroxypropyl] 4-oxoadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-(4-oxoadamantane-1-carbonyl)oxypropyl] 4-oxoadamantane-1-carboxylate
• PubChem CID: 160909596
• Molecular Formula: C134H202F12O28
• Molecular Weight: 2489.04 g/mol
• Exact Mass: 2487.42
• IUPAC Name: 3-[(3,3-difluoro-4,4-dimethylpentoxy)methyl]adamantan-1-ol;5-[(3,3-difluoro-4,4-dimethylpentoxy)methyl]adamantan-2-ol;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-(3-hydroxyadamantane-1-carbonyl)oxypropyl] 3-hydroxyadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-hydroxypropyl] 3-hydroxyadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-hydroxypropyl] 4-oxoadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-(4-oxoadamantane-1-carbonyl)oxypropyl] 4-oxoadamantane-1-carboxylate
• SMILES: CC(C)(C)C(F)(F)CCOCC12CC3CC(C1)C(O)C(C3)C2.CC(C)(C)C(F)(F)CCOCC12CC3CC(CC(O)(C3)C1)C2.CC(C)(C)C(F)(F)OCC(COC(=O)C12CC3CC(C1)C(=O)C(C3)C2)OC(=O)C12CC3CC(C1)C(=O)C(C3)C2.CC(C)(C)C(F)(F)OCC(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)OC(=O)C12CC3CC(CC(O)(C3)C1)C2.CC(C)(C)C(F)(F)OCC(O)COC(=O)C12CC3CC(C1)C(=O)C(C3)C2.CC(C)(C)C(F)(F)OCC(O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2
• InChI: InChI=1S/C30H44F2O7.C30H40F2O7.C19H30F2O5.C19H28F2O5.2C18H30F2O2/c1-25(2,3)30(31,32)38-15-22(39-24(34)27-8-20-5-21(9-27)13-29(36,12-20)17-27)14-37-23(33)26-6-18-4-19(7-26)11-28(35,10-18)16-26;1-27(2,3)30(31,32)38-15-22(39-26(36)29-9-17-6-20(12-29)24(34)21(7-17)13-29)14-37-25(35)28-8-16-4-18(10-28)23(33)19(5-16)11-28;1-16(2,3)19(20,21)26-10-14(22)9-25-15(23)17-5-12-4-13(6-17)8-18(24,7-12)11-17;1-17(2,3)19(20,21)26-10-14(22)9-25-16(24)18-6-11-4-12(7-18)15(23)13(5-11)8-18;1-15(2,3)18(19,20)4-5-22-12-16-7-13-6-14(8-16)10-17(21,9-13)11-16;1-16(2,3)18(19,20)4-5-22-11-17-8-12-6-13(9-17)15(21)14(7-12)10-17/h18-22,35-36H,4-17H2,1-3H3;16-22H,4-15H2,1-3H3;12-14,22,24H,4-11H2,1-3H3;11-14,22H,4-10H2,1-3H3;13-14,21H,4-12H2,1-3H3;12-15,21H,4-11H2,1-3H3
• InChIKey: SQPFOBVXGNUGHX-UHFFFAOYSA-N
• XLogP: 24.13
• TPSA: 406.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 38
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2489.04
LogP ≤ 5	24.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-difluoro-4,4-dimethylpentoxy)methyl]adamantan-1-ol;5-[(3,3-difluoro-4,4-dimethylpentoxy)methyl]adamantan-2-ol;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-(3-hydroxyadamantane-1-carbonyl)oxypropyl] 3-hydroxyadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-hydroxypropyl] 3-hydroxyadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-hydroxypropyl] 4-oxoadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-(4-oxoadamantane-1-carbonyl)oxypropyl] 4-oxoadamantane-1-carboxylate?

The IUPAC name of 3-[(3,3-difluoro-4,4-dimethylpentoxy)methyl]adamantan-1-ol;5-[(3,3-difluoro-4,4-dimethylpentoxy)methyl]adamantan-2-ol;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-(3-hydroxyadamantane-1-carbonyl)oxypropyl] 3-hydroxyadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-hydroxypropyl] 3-hydroxyadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-hydroxypropyl] 4-oxoadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-(4-oxoadamantane-1-carbonyl)oxypropyl] 4-oxoadamantane-1-carboxylate (CID 160909596) is 3-[(3,3-difluoro-4,4-dimethylpentoxy)methyl]adamantan-1-ol;5-[(3,3-difluoro-4,4-dimethylpentoxy)methyl]adamantan-2-ol;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-(3-hydroxyadamantane-1-carbonyl)oxypropyl] 3-hydroxyadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-hydroxypropyl] 3-hydroxyadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-hydroxypropyl] 4-oxoadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-(4-oxoadamantane-1-carbonyl)oxypropyl] 4-oxoadamantane-1-carboxylate.

What is the SMILES notation for 3-[(3,3-difluoro-4,4-dimethylpentoxy)methyl]adamantan-1-ol;5-[(3,3-difluoro-4,4-dimethylpentoxy)methyl]adamantan-2-ol;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-(3-hydroxyadamantane-1-carbonyl)oxypropyl] 3-hydroxyadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-hydroxypropyl] 3-hydroxyadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-hydroxypropyl] 4-oxoadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-(4-oxoadamantane-1-carbonyl)oxypropyl] 4-oxoadamantane-1-carboxylate?

The canonical SMILES for 3-[(3,3-difluoro-4,4-dimethylpentoxy)methyl]adamantan-1-ol;5-[(3,3-difluoro-4,4-dimethylpentoxy)methyl]adamantan-2-ol;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-(3-hydroxyadamantane-1-carbonyl)oxypropyl] 3-hydroxyadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-hydroxypropyl] 3-hydroxyadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-hydroxypropyl] 4-oxoadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-(4-oxoadamantane-1-carbonyl)oxypropyl] 4-oxoadamantane-1-carboxylate is CC(C)(C)C(F)(F)CCOCC12CC3CC(C1)C(O)C(C3)C2.CC(C)(C)C(F)(F)CCOCC12CC3CC(CC(O)(C3)C1)C2.CC(C)(C)C(F)(F)OCC(COC(=O)C12CC3CC(C1)C(=O)C(C3)C2)OC(=O)C12CC3CC(C1)C(=O)C(C3)C2.CC(C)(C)C(F)(F)OCC(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)OC(=O)C12CC3CC(CC(O)(C3)C1)C2.CC(C)(C)C(F)(F)OCC(O)COC(=O)C12CC3CC(C1)C(=O)C(C3)C2.CC(C)(C)C(F)(F)OCC(O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2.

What is the InChIKey of 3-[(3,3-difluoro-4,4-dimethylpentoxy)methyl]adamantan-1-ol;5-[(3,3-difluoro-4,4-dimethylpentoxy)methyl]adamantan-2-ol;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-(3-hydroxyadamantane-1-carbonyl)oxypropyl] 3-hydroxyadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-hydroxypropyl] 3-hydroxyadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-hydroxypropyl] 4-oxoadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-(4-oxoadamantane-1-carbonyl)oxypropyl] 4-oxoadamantane-1-carboxylate?

The InChIKey is SQPFOBVXGNUGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44F2O7.C30H40F2O7.C19H30F2O5.C19H28F2O5.2C18H30F2O2/c1-25(2,3)30(31,32)38-15-22(39-24(34)27-8-20-5-21(9-27)13-29(36,12-20)17-27)14-37-23(33)26-6-18-4-19(7-26)11-28(35,10-18)16-26;1-27(2,3)30(31,32)38-15-22(39-26(36)29-9-17-6-20(12-29)24(34)21(7-17)13-29)14-37-25(35)28-8-16-4-18(10-28)23(33)19(5-16)11-28;1-16(2,3)19(20,21)26-10-14(22)9-25-15(23)17-5-12-4-13(6-17)8-18(24,7-12)11-17;1-17(2,3)19(20,21)26-10-14(22)9-25-16(24)18-6-11-4-12(7-18)15(23)13(5-11)8-18;1-15(2,3)18(19,20)4-5-22-12-16-7-13-6-14(8-16)10-17(21,9-13)11-16;1-16(2,3)18(19,20)4-5-22-11-17-8-12-6-13(9-17)15(21)14(7-12)10-17/h18-22,35-36H,4-17H2,1-3H3;16-22H,4-15H2,1-3H3;12-14,22,24H,4-11H2,1-3H3;11-14,22H,4-10H2,1-3H3;13-14,21H,4-12H2,1-3H3;12-15,21H,4-11H2,1-3H3.

What are the key properties of 3-[(3,3-difluoro-4,4-dimethylpentoxy)methyl]adamantan-1-ol;5-[(3,3-difluoro-4,4-dimethylpentoxy)methyl]adamantan-2-ol;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-(3-hydroxyadamantane-1-carbonyl)oxypropyl] 3-hydroxyadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-hydroxypropyl] 3-hydroxyadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-hydroxypropyl] 4-oxoadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-(4-oxoadamantane-1-carbonyl)oxypropyl] 4-oxoadamantane-1-carboxylate?

3-[(3,3-difluoro-4,4-dimethylpentoxy)methyl]adamantan-1-ol;5-[(3,3-difluoro-4,4-dimethylpentoxy)methyl]adamantan-2-ol;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-(3-hydroxyadamantane-1-carbonyl)oxypropyl] 3-hydroxyadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-hydroxypropyl] 3-hydroxyadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-hydroxypropyl] 4-oxoadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-(4-oxoadamantane-1-carbonyl)oxypropyl] 4-oxoadamantane-1-carboxylate has a molecular weight of 2489.04 g/mol, XLogP of 24.13, 38 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,3-difluoro-4,4-dimethylpentoxy)methyl]adamantan-1-ol;5-[(3,3-difluoro-4,4-dimethylpentoxy)methyl]adamantan-2-ol;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-(3-hydroxyadamantane-1-carbonyl)oxypropyl] 3-hydroxyadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-hydroxypropyl] 3-hydroxyadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-hydroxypropyl] 4-oxoadamantane-1-carboxylate;[3-(1,1-difluoro-2,2-dimethylpropoxy)-2-(4-oxoadamantane-1-carbonyl)oxypropyl] 4-oxoadamantane-1-carboxylate is sourced from PubChem (CID 160909596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).