[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]phenyl] 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate

C23H30F6O5 — CID 89115671

IUPAC[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]phenyl] 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate
SMILESCCC(C)(C)C(C)(CC(C)C)C(=O)Oc1ccc(OCC(=O)OC(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C23H30F6O5/c1-7-20(4,5)21(6,12-14(2)3)19(31)33-16-10-8-15(9-11-16)32-13-17(30)34-18(22(24,25)26)23(27,28)29/h8-11,14,18H,7,12-13H2,1-6H3
InChIKeyZUCFAVJJGXIRBM-UHFFFAOYSA-N
MW500.48 g/mol
LogP6.50
Rot. Bonds10

About [4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]phenyl] 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate

[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]phenyl] 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate (PubChem CID 89115671) has the molecular formula C23H30F6O5 and a molecular weight of 500.48 g/mol. Its IUPAC name is [4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]phenyl] 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate.

Molecular Properties

Compound Name[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]phenyl] 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate
PubChem CID89115671
Molecular FormulaC23H30F6O5
Molecular Weight500.48 g/mol
Exact Mass500.20
IUPAC Name[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]phenyl] 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate
SMILESCCC(C)(C)C(C)(CC(C)C)C(=O)Oc1ccc(OCC(=O)OC(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C23H30F6O5/c1-7-20(4,5)21(6,12-14(2)3)19(31)33-16-10-8-15(9-11-16)32-13-17(30)34-18(22(24,25)26)23(27,28)29/h8-11,14,18H,7,12-13H2,1-6H3
InChIKeyZUCFAVJJGXIRBM-UHFFFAOYSA-N
XLogP6.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.48
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 59222745
[4-[2-(2,2-difluoroethoxy)-2-oxoethoxy]phenyl] 2,2-dimethylbutanoate
CID 129223020
[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 135139140
tert-butyl 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate
CID 88590008
2-ethyl-2-methyl-4-[4-(3,3,3-trifluoro-2-methylpropanoyl)oxyphenyl]pentanoic acid
CID 155645480
[3-ethyl-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate
CID 89367169
propan-2-yl 2-(4-phenylphenoxy)acetate
CID 2791913
[(2R)-1-amino-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate
CID 9328058
tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 18731020
3-methylbutyl 2-(4-ethoxyphenoxy)acetate
CID 78832256
(4-phenylphenyl) 2-(4-ethoxyphenoxy)acetate
CID 19177827
[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl] pentanoate
CID 142653936

Frequently Asked Questions

What is the IUPAC name of [4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]phenyl] 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate?
The IUPAC name of [4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]phenyl] 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate (CID 89115671) is [4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]phenyl] 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate.
What is the SMILES notation for [4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]phenyl] 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate?
The canonical SMILES for [4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]phenyl] 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate is CCC(C)(C)C(C)(CC(C)C)C(=O)Oc1ccc(OCC(=O)OC(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of [4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]phenyl] 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate?
The InChIKey is ZUCFAVJJGXIRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F6O5/c1-7-20(4,5)21(6,12-14(2)3)19(31)33-16-10-8-15(9-11-16)32-13-17(30)34-18(22(24,25)26)23(27,28)29/h8-11,14,18H,7,12-13H2,1-6H3.
What are the key properties of [4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]phenyl] 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate?
[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]phenyl] 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate has a molecular weight of 500.48 g/mol, XLogP of 6.50, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]phenyl] 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate is sourced from PubChem (CID 89115671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).