[2-(methoxymethyl)-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)carbonyloxypropyl] acetate

C15H15F5O6 — CID 58498496

IUPAC[2-(methoxymethyl)-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)carbonyloxypropyl] acetate
SMILESCOCC(C)(COC(C)=O)COC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H15F5O6/c1-7(21)24-5-15(2,4-23-3)6-25-14(22)26-13-11(19)9(17)8(16)10(18)12(13)20/h4-6H2,1-3H3
InChIKeyHEPIMZNAICKAQI-UHFFFAOYSA-N
MW386.27 g/mol
LogP3.11
Rot. Bonds7

About [2-(methoxymethyl)-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)carbonyloxypropyl] acetate

[2-(methoxymethyl)-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)carbonyloxypropyl] acetate (PubChem CID 58498496) has the molecular formula C15H15F5O6 and a molecular weight of 386.27 g/mol. Its IUPAC name is [2-(methoxymethyl)-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)carbonyloxypropyl] acetate.

Molecular Properties

Compound Name[2-(methoxymethyl)-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)carbonyloxypropyl] acetate
PubChem CID58498496
Molecular FormulaC15H15F5O6
Molecular Weight386.27 g/mol
Exact Mass386.08
IUPAC Name[2-(methoxymethyl)-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)carbonyloxypropyl] acetate
SMILESCOCC(C)(COC(C)=O)COC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H15F5O6/c1-7(21)24-5-15(2,4-23-3)6-25-14(22)26-13-11(19)9(17)8(16)10(18)12(13)20/h4-6H2,1-3H3
InChIKeyHEPIMZNAICKAQI-UHFFFAOYSA-N
XLogP3.11
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.27
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) [2,3,3-trimethyl-2-(2-methylbutan-2-yl)-5-oxohexyl] carbonate
CID 58498492
ethane;ethyl (2,3,4,5,6-pentafluorophenyl) carbonate
CID 171836152
[3-methoxycarbonyloxy-2-(methoxycarbonyloxymethyl)-2-methylpropyl] methyl carbonate
CID 118490954
ethyl (2,3,4,5-tetrafluoro-6-methylphenyl) carbonate;fluoromethane
CID 143061271
(2-methyl-2-propylpentyl) acetate
CID 89417633
2,2-dimethylpropyl acetate
CID 13552
(3-acetyloxy-2,2-difluoropropyl) acetate
CID 59792531
(2,3,4,5,6-pentafluorophenyl) 2-ethyl-3,3-dimethylbutanoate
CID 163990899
2-methoxyethanol;(2,3,4,5,6-pentafluorophenyl) 2-(hydroxymethyl)-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate;(2,3,4,5,6-pentafluorophenyl) 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 162034944
methyl 2-hydroxy-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanoate
CID 19967863
(2,2,3,3-tetrafluoro-4-methoxybutyl) 2,3,4,5,6-pentafluorobenzoate
CID 143972026
(5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl (2,3,4,5,6-pentafluorophenyl) carbonate
CID 88887961

Frequently Asked Questions

What is the IUPAC name of [2-(methoxymethyl)-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)carbonyloxypropyl] acetate?
The IUPAC name of [2-(methoxymethyl)-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)carbonyloxypropyl] acetate (CID 58498496) is [2-(methoxymethyl)-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)carbonyloxypropyl] acetate.
What is the SMILES notation for [2-(methoxymethyl)-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)carbonyloxypropyl] acetate?
The canonical SMILES for [2-(methoxymethyl)-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)carbonyloxypropyl] acetate is COCC(C)(COC(C)=O)COC(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [2-(methoxymethyl)-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)carbonyloxypropyl] acetate?
The InChIKey is HEPIMZNAICKAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F5O6/c1-7(21)24-5-15(2,4-23-3)6-25-14(22)26-13-11(19)9(17)8(16)10(18)12(13)20/h4-6H2,1-3H3.
What are the key properties of [2-(methoxymethyl)-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)carbonyloxypropyl] acetate?
[2-(methoxymethyl)-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)carbonyloxypropyl] acetate has a molecular weight of 386.27 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methoxymethyl)-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)carbonyloxypropyl] acetate is sourced from PubChem (CID 58498496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).