3-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione

C20H26F6O5 — CID 23405454

IUPAC3-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
SMILESCCOCOC(CC1CC2CC1C(C)C2C1C(=O)OC(=O)C1C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H26F6O5/c1-4-29-8-30-18(19(21,22)23,20(24,25)26)7-12-5-11-6-13(12)9(2)14(11)15-10(3)16(27)31-17(15)28/h9-15H,4-8H2,1-3H3
InChIKeyYUPDWZDAAGHVEJ-UHFFFAOYSA-N
MW460.41 g/mol
LogP4.49
Rot. Bonds7

About 3-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione

3-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione (PubChem CID 23405454) has the molecular formula C20H26F6O5 and a molecular weight of 460.41 g/mol. Its IUPAC name is 3-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione.

Molecular Properties

Compound Name3-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
PubChem CID23405454
Molecular FormulaC20H26F6O5
Molecular Weight460.41 g/mol
Exact Mass460.17
IUPAC Name3-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
SMILESCCOCOC(CC1CC2CC1C(C)C2C1C(=O)OC(=O)C1C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H26F6O5/c1-4-29-8-30-18(19(21,22)23,20(24,25)26)7-12-5-11-6-13(12)9(2)14(11)15-10(3)16(27)31-17(15)28/h9-15H,4-8H2,1-3H3
InChIKeyYUPDWZDAAGHVEJ-UHFFFAOYSA-N
XLogP4.49
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione with MolForge

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Related Compounds

[1-(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] 2,2,2-trifluoroacetate
CID 20608157
[4-[2,3,3,3-Tetrafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20826525
Methyl 5-methyl-6-[3,3,3-trifluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl]oxycarbonyl-2-methylpropyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21020837
Tert-butyl 5-methyl-6-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21020843
[2-[[5,6-Dimethyl-7-[1,2,2,2-tetrafluoro-1-(methoxymethoxy)ethyl]-3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
CID 21053301
[2-[3-[2-(Ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,6-diethyl-2-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] propanoate
CID 21063568
Diethyl 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 21328834
3-[6-[2-(Ethoxymethoxy)-2-fluoropropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
CID 21362173
3-Methyl-4-[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione
CID 22887509
3-[5-[2-(Ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
CID 23405453
3-Methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione
CID 23542951
[4,4,4-Trifluoro-3-(1-methoxy-2-methylpropoxy)-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57624022

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione?
The IUPAC name of 3-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione (CID 23405454) is 3-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione.
What is the SMILES notation for 3-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione?
The canonical SMILES for 3-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione is CCOCOC(CC1CC2CC1C(C)C2C1C(=O)OC(=O)C1C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione?
The InChIKey is YUPDWZDAAGHVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F6O5/c1-4-29-8-30-18(19(21,22)23,20(24,25)26)7-12-5-11-6-13(12)9(2)14(11)15-10(3)16(27)31-17(15)28/h9-15H,4-8H2,1-3H3.
What are the key properties of 3-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione?
3-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione has a molecular weight of 460.41 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione is sourced from PubChem (CID 23405454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).