2-[1-fluoro-5-hydroperoxy-3,4-dimethyl-5-(2-methyl-2-adamantyl)pentan-2-yl]oxyethyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

C29H44F4O5 — CID 58779921

IUPAC2-[1-fluoro-5-hydroperoxy-3,4-dimethyl-5-(2-methyl-2-adamantyl)pentan-2-yl]oxyethyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C(CF)OCCOC(=O)C1(C(F)(F)F)CC2CCC1C2)C(C)C(OO)C1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C29H44F4O5/c1-16(17(2)25(38-35)27(3)22-10-19-8-20(12-22)13-23(27)11-19)24(15-30)36-6-7-37-26(34)28(29(31,32)33)14-18-4-5-21(28)9-18/h16-25,35H,4-15H2,1-3H3
InChIKeyRHUZWJFTWQOZSW-UHFFFAOYSA-N
MW548.66 g/mol
LogP6.85
Rot. Bonds11

About 2-[1-fluoro-5-hydroperoxy-3,4-dimethyl-5-(2-methyl-2-adamantyl)pentan-2-yl]oxyethyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

2-[1-fluoro-5-hydroperoxy-3,4-dimethyl-5-(2-methyl-2-adamantyl)pentan-2-yl]oxyethyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58779921) has the molecular formula C29H44F4O5 and a molecular weight of 548.66 g/mol. Its IUPAC name is 2-[1-fluoro-5-hydroperoxy-3,4-dimethyl-5-(2-methyl-2-adamantyl)pentan-2-yl]oxyethyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name2-[1-fluoro-5-hydroperoxy-3,4-dimethyl-5-(2-methyl-2-adamantyl)pentan-2-yl]oxyethyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58779921
Molecular FormulaC29H44F4O5
Molecular Weight548.66 g/mol
Exact Mass548.31
IUPAC Name2-[1-fluoro-5-hydroperoxy-3,4-dimethyl-5-(2-methyl-2-adamantyl)pentan-2-yl]oxyethyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C(CF)OCCOC(=O)C1(C(F)(F)F)CC2CCC1C2)C(C)C(OO)C1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C29H44F4O5/c1-16(17(2)25(38-35)27(3)22-10-19-8-20(12-22)13-23(27)11-19)24(15-30)36-6-7-37-26(34)28(29(31,32)33)14-18-4-5-21(28)9-18/h16-25,35H,4-15H2,1-3H3
InChIKeyRHUZWJFTWQOZSW-UHFFFAOYSA-N
XLogP6.85
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.66
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[1-fluoro-5-hydroperoxy-3,4-dimethyl-5-(2-methyl-2-adamantyl)pentan-2-yl]oxyethyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;triethoxy(methyl)silane
CID 160615125
2-propan-2-yloxyethyl 3-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 63710529
2-(1-formyloxyethoxy)ethyl adamantane-1-carboxylate
CID 21083076
[2-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoyloxy)propan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-iodobutanoate
CID 155096358
methyl (1R,2R,4S)-2-methylbicyclo[2.2.1]heptane-2-carboxylate
CID 6427528
fluoroform;(2-methyl-2-adamantyl) 2-methylbutanoate
CID 90738806
1,1,1,3,3,3-hexafluoro-2-(2-fluoro-2-bicyclo[2.2.1]heptanyl)propan-2-ol;2-methylpropane
CID 91230238
[1,1,2,2-tetrafluoro-3-[2-(2-methylpropanoyloxy)ethoxy]-3-oxopropyl] adamantane-1-carboxylate
CID 118910590
(1R,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]heptan-2-ol
CID 101087831
[2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59814235
2-[2-(2,2,2-trifluoroethoxy)ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 62739889
4-(adamantane-1-carbonyloxy)-2,2-difluorobutanoic acid
CID 170225372

Frequently Asked Questions

What is the IUPAC name of 2-[1-fluoro-5-hydroperoxy-3,4-dimethyl-5-(2-methyl-2-adamantyl)pentan-2-yl]oxyethyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 2-[1-fluoro-5-hydroperoxy-3,4-dimethyl-5-(2-methyl-2-adamantyl)pentan-2-yl]oxyethyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 58779921) is 2-[1-fluoro-5-hydroperoxy-3,4-dimethyl-5-(2-methyl-2-adamantyl)pentan-2-yl]oxyethyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 2-[1-fluoro-5-hydroperoxy-3,4-dimethyl-5-(2-methyl-2-adamantyl)pentan-2-yl]oxyethyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 2-[1-fluoro-5-hydroperoxy-3,4-dimethyl-5-(2-methyl-2-adamantyl)pentan-2-yl]oxyethyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is CC(C(CF)OCCOC(=O)C1(C(F)(F)F)CC2CCC1C2)C(C)C(OO)C1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-[1-fluoro-5-hydroperoxy-3,4-dimethyl-5-(2-methyl-2-adamantyl)pentan-2-yl]oxyethyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is RHUZWJFTWQOZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44F4O5/c1-16(17(2)25(38-35)27(3)22-10-19-8-20(12-22)13-23(27)11-19)24(15-30)36-6-7-37-26(34)28(29(31,32)33)14-18-4-5-21(28)9-18/h16-25,35H,4-15H2,1-3H3.
What are the key properties of 2-[1-fluoro-5-hydroperoxy-3,4-dimethyl-5-(2-methyl-2-adamantyl)pentan-2-yl]oxyethyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
2-[1-fluoro-5-hydroperoxy-3,4-dimethyl-5-(2-methyl-2-adamantyl)pentan-2-yl]oxyethyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 548.66 g/mol, XLogP of 6.85, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-fluoro-5-hydroperoxy-3,4-dimethyl-5-(2-methyl-2-adamantyl)pentan-2-yl]oxyethyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58779921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).