[4-(1-adamantyl)-2-ethyl-3-hydroperoxy-2,4-dimethylpentyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;5-(1-hydroperoxy-2,2-dimethylbutyl)adamantane-1,3-diol

C52H79F9O10 — CID 91490600

IUPAC[4-(1-adamantyl)-2-ethyl-3-hydroperoxy-2,4-dimethylpentyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;5-(1-hydroperoxy-2,2-dimethylbutyl)adamantane-1,3-diol
SMILESCCC(C)(C)C(OO)C12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(COC(=O)C(O)(C(F)(F)F)C(F)(F)F)C(OO)C(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C23H34F6O5.C16H28O4.C13H17F3O/c1-5-19(4,12-33-17(30)21(31,22(24,25)26)23(27,28)29)16(34-32)18(2,3)20-9-13-6-14(10-20)8-15(7-13)11-20;1-4-13(2,3)12(20-19)14-5-11-6-15(17,8-14)10-16(18,7-11)9-14;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16/h13-16,31-32H,5-12H2,1-4H3;11-12,17-19H,4-10H2,1-3H3;5-9,17H,4H2,1-3H3
InChIKeyPXIMACTUYHPMAY-UHFFFAOYSA-N
MW1035.18 g/mol
LogP12.60
Rot. Bonds15

About [4-(1-adamantyl)-2-ethyl-3-hydroperoxy-2,4-dimethylpentyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;5-(1-hydroperoxy-2,2-dimethylbutyl)adamantane-1,3-diol

[4-(1-adamantyl)-2-ethyl-3-hydroperoxy-2,4-dimethylpentyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;5-(1-hydroperoxy-2,2-dimethylbutyl)adamantane-1,3-diol (PubChem CID 91490600) has the molecular formula C52H79F9O10 and a molecular weight of 1035.18 g/mol. Its IUPAC name is [4-(1-adamantyl)-2-ethyl-3-hydroperoxy-2,4-dimethylpentyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;5-(1-hydroperoxy-2,2-dimethylbutyl)adamantane-1,3-diol.

Molecular Properties

Compound Name[4-(1-adamantyl)-2-ethyl-3-hydroperoxy-2,4-dimethylpentyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;5-(1-hydroperoxy-2,2-dimethylbutyl)adamantane-1,3-diol
PubChem CID91490600
Molecular FormulaC52H79F9O10
Molecular Weight1035.18 g/mol
Exact Mass1034.55
IUPAC Name[4-(1-adamantyl)-2-ethyl-3-hydroperoxy-2,4-dimethylpentyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;5-(1-hydroperoxy-2,2-dimethylbutyl)adamantane-1,3-diol
SMILESCCC(C)(C)C(OO)C12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(COC(=O)C(O)(C(F)(F)F)C(F)(F)F)C(OO)C(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C23H34F6O5.C16H28O4.C13H17F3O/c1-5-19(4,12-33-17(30)21(31,22(24,25)26)23(27,28)29)16(34-32)18(2,3)20-9-13-6-14(10-20)8-15(7-13)11-20;1-4-13(2,3)12(20-19)14-5-11-6-15(17,8-14)10-16(18,7-11)9-14;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16/h13-16,31-32H,5-12H2,1-4H3;11-12,17-19H,4-10H2,1-3H3;5-9,17H,4H2,1-3H3
InChIKeyPXIMACTUYHPMAY-UHFFFAOYSA-N
XLogP12.60
TPSA166.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.18
LogP ≤ 512.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [4-(1-adamantyl)-2-ethyl-3-hydroperoxy-2,4-dimethylpentyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;5-(1-hydroperoxy-2,2-dimethylbutyl)adamantane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(1-adamantyl)-2-ethyl-3-hydroperoxy-2,4-dimethylpentyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;5-(1-hydroperoxy-2,2-dimethylbutyl)adamantane-1,3-diol?
The IUPAC name of [4-(1-adamantyl)-2-ethyl-3-hydroperoxy-2,4-dimethylpentyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;5-(1-hydroperoxy-2,2-dimethylbutyl)adamantane-1,3-diol (CID 91490600) is [4-(1-adamantyl)-2-ethyl-3-hydroperoxy-2,4-dimethylpentyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;5-(1-hydroperoxy-2,2-dimethylbutyl)adamantane-1,3-diol.
What is the SMILES notation for [4-(1-adamantyl)-2-ethyl-3-hydroperoxy-2,4-dimethylpentyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;5-(1-hydroperoxy-2,2-dimethylbutyl)adamantane-1,3-diol?
The canonical SMILES for [4-(1-adamantyl)-2-ethyl-3-hydroperoxy-2,4-dimethylpentyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;5-(1-hydroperoxy-2,2-dimethylbutyl)adamantane-1,3-diol is CCC(C)(C)C(OO)C12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(COC(=O)C(O)(C(F)(F)F)C(F)(F)F)C(OO)C(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.
What is the InChIKey of [4-(1-adamantyl)-2-ethyl-3-hydroperoxy-2,4-dimethylpentyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;5-(1-hydroperoxy-2,2-dimethylbutyl)adamantane-1,3-diol?
The InChIKey is PXIMACTUYHPMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F6O5.C16H28O4.C13H17F3O/c1-5-19(4,12-33-17(30)21(31,22(24,25)26)23(27,28)29)16(34-32)18(2,3)20-9-13-6-14(10-20)8-15(7-13)11-20;1-4-13(2,3)12(20-19)14-5-11-6-15(17,8-14)10-16(18,7-11)9-14;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16/h13-16,31-32H,5-12H2,1-4H3;11-12,17-19H,4-10H2,1-3H3;5-9,17H,4H2,1-3H3.
What are the key properties of [4-(1-adamantyl)-2-ethyl-3-hydroperoxy-2,4-dimethylpentyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;5-(1-hydroperoxy-2,2-dimethylbutyl)adamantane-1,3-diol?
[4-(1-adamantyl)-2-ethyl-3-hydroperoxy-2,4-dimethylpentyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;5-(1-hydroperoxy-2,2-dimethylbutyl)adamantane-1,3-diol has a molecular weight of 1035.18 g/mol, XLogP of 12.60, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-adamantyl)-2-ethyl-3-hydroperoxy-2,4-dimethylpentyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;5-(1-hydroperoxy-2,2-dimethylbutyl)adamantane-1,3-diol is sourced from PubChem (CID 91490600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).