[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-[4-(2,5,5-trimethylhexan-3-yl)phenyl]propanoate

C23H30F6O4 — CID 123274269

IUPAC[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-[4-(2,5,5-trimethylhexan-3-yl)phenyl]propanoate
SMILESCC(C(=O)OCC(=O)OC(C(F)(F)F)C(F)(F)F)c1ccc(C(CC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C23H30F6O4/c1-13(2)17(11-21(4,5)6)16-9-7-15(8-10-16)14(3)19(31)32-12-18(30)33-20(22(24,25)26)23(27,28)29/h7-10,13-14,17,20H,11-12H2,1-6H3
InChIKeyVEQIZTLLWHANRX-UHFFFAOYSA-N
MW484.48 g/mol
LogP6.55
Rot. Bonds8

About [2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-[4-(2,5,5-trimethylhexan-3-yl)phenyl]propanoate

[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-[4-(2,5,5-trimethylhexan-3-yl)phenyl]propanoate (PubChem CID 123274269) has the molecular formula C23H30F6O4 and a molecular weight of 484.48 g/mol. Its IUPAC name is [2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-[4-(2,5,5-trimethylhexan-3-yl)phenyl]propanoate.

Molecular Properties

Compound Name[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-[4-(2,5,5-trimethylhexan-3-yl)phenyl]propanoate
PubChem CID123274269
Molecular FormulaC23H30F6O4
Molecular Weight484.48 g/mol
Exact Mass484.20
IUPAC Name[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-[4-(2,5,5-trimethylhexan-3-yl)phenyl]propanoate
SMILESCC(C(=O)OCC(=O)OC(C(F)(F)F)C(F)(F)F)c1ccc(C(CC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C23H30F6O4/c1-13(2)17(11-21(4,5)6)16-9-7-15(8-10-16)14(3)19(31)32-12-18(30)33-20(22(24,25)26)23(27,28)29/h7-10,13-14,17,20H,11-12H2,1-6H3
InChIKeyVEQIZTLLWHANRX-UHFFFAOYSA-N
XLogP6.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.48
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2,5,5-trimethylhexan-3-yl)phenyl] acetate
CID 89023639
(2-methoxy-2-oxoethyl) 2-(4-hydroxyphenyl)propanoate
CID 21326469
[4-(2,5,5-trimethylhexan-3-yl)phenyl]methyl 2-methylprop-2-enoate
CID 143828541
1-propan-2-yloxy-4-(2,5,5-trimethylhexan-3-yl)benzene
CID 123364737
[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]phenyl] 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate
CID 89115671
2-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 59222745
1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylbutanoate
CID 162592800
[2-[2-[2-[2-(3-benzoylphenyl)propanoyloxy]acetyl]oxyethoxy]-2-oxoethyl] 2-(4-benzoylphenyl)propanoate
CID 132939559
2,2,2-trifluoroethyl (2S)-2-phenylpropanoate
CID 100921742
[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate
CID 134465608
1-(4-butan-2-ylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103309340
benzyl 2-[4-(trifluoromethoxy)phenyl]propanoate
CID 138500834

Frequently Asked Questions

What is the IUPAC name of [2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-[4-(2,5,5-trimethylhexan-3-yl)phenyl]propanoate?
The IUPAC name of [2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-[4-(2,5,5-trimethylhexan-3-yl)phenyl]propanoate (CID 123274269) is [2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-[4-(2,5,5-trimethylhexan-3-yl)phenyl]propanoate.
What is the SMILES notation for [2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-[4-(2,5,5-trimethylhexan-3-yl)phenyl]propanoate?
The canonical SMILES for [2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-[4-(2,5,5-trimethylhexan-3-yl)phenyl]propanoate is CC(C(=O)OCC(=O)OC(C(F)(F)F)C(F)(F)F)c1ccc(C(CC(C)(C)C)C(C)C)cc1.
What is the InChIKey of [2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-[4-(2,5,5-trimethylhexan-3-yl)phenyl]propanoate?
The InChIKey is VEQIZTLLWHANRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F6O4/c1-13(2)17(11-21(4,5)6)16-9-7-15(8-10-16)14(3)19(31)32-12-18(30)33-20(22(24,25)26)23(27,28)29/h7-10,13-14,17,20H,11-12H2,1-6H3.
What are the key properties of [2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-[4-(2,5,5-trimethylhexan-3-yl)phenyl]propanoate?
[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-[4-(2,5,5-trimethylhexan-3-yl)phenyl]propanoate has a molecular weight of 484.48 g/mol, XLogP of 6.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-[4-(2,5,5-trimethylhexan-3-yl)phenyl]propanoate is sourced from PubChem (CID 123274269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).