[1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-1-adamantyl]propan-2-yl] 2-methylbutanoate

C23H28F12O4 — CID 21063593

IUPAC[1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-1-adamantyl]propan-2-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C(F)(F)F)(C(F)(F)F)C12CC3CC(CC(C(OCOC)(C(F)(F)F)C(F)(F)F)(C3)C1)C2
InChIInChI=1S/C23H28F12O4/c1-4-12(2)15(36)39-19(22(30,31)32,23(33,34)35)17-8-13-5-14(9-17)7-16(6-13,10-17)18(20(24,25)26,21(27,28)29)38-11-37-3/h12-14H,4-11H2,1-3H3
InChIKeyZLPXYXUKJHJTIF-UHFFFAOYSA-N
MW596.45 g/mol
LogP7.51
Rot. Bonds8

About [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-1-adamantyl]propan-2-yl] 2-methylbutanoate

[1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-1-adamantyl]propan-2-yl] 2-methylbutanoate (PubChem CID 21063593) has the molecular formula C23H28F12O4 and a molecular weight of 596.45 g/mol. Its IUPAC name is [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-1-adamantyl]propan-2-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-1-adamantyl]propan-2-yl] 2-methylbutanoate
PubChem CID21063593
Molecular FormulaC23H28F12O4
Molecular Weight596.45 g/mol
Exact Mass596.18
IUPAC Name[1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-1-adamantyl]propan-2-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C(F)(F)F)(C(F)(F)F)C12CC3CC(CC(C(OCOC)(C(F)(F)F)C(F)(F)F)(C3)C1)C2
InChIInChI=1S/C23H28F12O4/c1-4-12(2)15(36)39-19(22(30,31)32,23(33,34)35)17-8-13-5-14(9-17)7-16(6-13,10-17)18(20(24,25)26,21(27,28)29)38-11-37-3/h12-14H,4-11H2,1-3H3
InChIKeyZLPXYXUKJHJTIF-UHFFFAOYSA-N
XLogP7.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.45
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1,1,1,3,3,3-Hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
CID 21020813
[2-(1-Adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
CID 21040553
[1,1,1,3,3,3-Hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-1-adamantyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
CID 21063594
[1,1,1,3,3,3-Hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
CID 21063595
[1,1,1,3,3,3-Hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] butanoate
CID 21063596
1-[2-(Ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-(2-methoxybutan-2-yl)adamantane
CID 23405322
[3-(1-Ethoxyethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 57579420
[3-(2-Hydroxypropan-2-yl)-1-adamantyl]methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 57853261
[3-(Ethoxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 58003146
[3-(Cyclohexyloxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 58003161
[3-(2,2,2-Trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate
CID 58079106
Methoxymethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
CID 58114688

Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-1-adamantyl]propan-2-yl] 2-methylbutanoate?
The IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-1-adamantyl]propan-2-yl] 2-methylbutanoate (CID 21063593) is [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-1-adamantyl]propan-2-yl] 2-methylbutanoate.
What is the SMILES notation for [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-1-adamantyl]propan-2-yl] 2-methylbutanoate?
The canonical SMILES for [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-1-adamantyl]propan-2-yl] 2-methylbutanoate is CCC(C)C(=O)OC(C(F)(F)F)(C(F)(F)F)C12CC3CC(CC(C(OCOC)(C(F)(F)F)C(F)(F)F)(C3)C1)C2.
What is the InChIKey of [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-1-adamantyl]propan-2-yl] 2-methylbutanoate?
The InChIKey is ZLPXYXUKJHJTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F12O4/c1-4-12(2)15(36)39-19(22(30,31)32,23(33,34)35)17-8-13-5-14(9-17)7-16(6-13,10-17)18(20(24,25)26,21(27,28)29)38-11-37-3/h12-14H,4-11H2,1-3H3.
What are the key properties of [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-1-adamantyl]propan-2-yl] 2-methylbutanoate?
[1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-1-adamantyl]propan-2-yl] 2-methylbutanoate has a molecular weight of 596.45 g/mol, XLogP of 7.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-1-adamantyl]propan-2-yl] 2-methylbutanoate is sourced from PubChem (CID 21063593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).