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

C30H30F10O14 — CID 162034944

IUPAC2-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
SMILESCC1(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)COC(=O)OC1.COCCO.COCCOC(=O)OCC(C)(CO)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H15F5O7.C12H7F5O5.C3H8O2/c1-15(5-21,6-26-14(23)25-4-3-24-2)13(22)27-12-10(19)8(17)7(16)9(18)11(12)20;1-12(2-20-11(19)21-3-12)10(18)22-9-7(16)5(14)4(13)6(15)8(9)17;1-5-3-2-4/h21H,3-6H2,1-2H3;2-3H2,1H3;4H,2-3H2,1H3
InChIKeyYWNHSJPQDQIKHB-UHFFFAOYSA-N
MW804.54 g/mol
LogP4.17
Rot. Bonds12

About 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

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 (PubChem CID 162034944) has the molecular formula C30H30F10O14 and a molecular weight of 804.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID162034944
Molecular FormulaC30H30F10O14
Molecular Weight804.54 g/mol
Exact Mass804.15
IUPAC Name2-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
SMILESCC1(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)COC(=O)OC1.COCCO.COCCOC(=O)OCC(C)(CO)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H15F5O7.C12H7F5O5.C3H8O2/c1-15(5-21,6-26-14(23)25-4-3-24-2)13(22)27-12-10(19)8(17)7(16)9(18)11(12)20;1-12(2-20-11(19)21-3-12)10(18)22-9-7(16)5(14)4(13)6(15)8(9)17;1-5-3-2-4/h21H,3-6H2,1-2H3;2-3H2,1H3;4H,2-3H2,1H3
InChIKeyYWNHSJPQDQIKHB-UHFFFAOYSA-N
XLogP4.17
TPSA182.58 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.54
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

ethyl 2-(hydroxymethyl)-2-methyl-3-(3-methylbutoxycarbonyloxy)propanoate;ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;methane;3-methylbutan-1-ol
CID 159856778
(2,3,5,6-tetrafluoro-4-propylphenyl) 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 144589045
2-(2-methoxyethoxy)ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 59608821
2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 118944076
bis(ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate);phenylmethanol;prop-2-enyl 2-[[3-ethoxy-2-methyl-3-oxo-2-(phenylmethoxycarbonyloxymethyl)propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate
CID 163575072
ethyl 2-(acetyloxymethyl)-2-methyl-3-(5-methyl-3-phenylheptoxy)carbonyloxypropanoate;ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;5-methyl-3-phenylheptan-1-ol
CID 159476608
(5-methyl-2-oxo-1,3-dioxan-5-yl) (2,3,4,5,6-pentafluorophenyl) carbonate
CID 118136173
2-aminoethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 89434638
(5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl (2,3,4,5,6-pentafluorophenyl) carbonate
CID 88887961
(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl 3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoate
CID 59779917
5-acetyl-5-methyl-1,3-dioxan-2-one;ethane-1,2-diol;2-[2-(hydroxymethyl)-2-methyl-3-oxobutoxy]carbonyloxyethyl [2-(hydroxymethyl)-2-methyl-3-oxobutyl] carbonate;methane;(2R)-6-methoxy-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene
CID 169430300
bis(ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate);oxiran-2-ylmethyl 2-[[3-ethoxy-2-methyl-3-oxo-2-(phenylmethoxycarbonyloxymethyl)propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate;phenylmethanol;propane;prop-2-enyl 2-[[3-ethoxy-2-methyl-3-oxo-2-(phenylmethoxycarbonyloxymethyl)propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate
CID 161357161

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)COC(=O)OC1.COCCO.COCCOC(=O)OCC(C)(CO)C(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 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?
The InChIKey is YWNHSJPQDQIKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F5O7.C12H7F5O5.C3H8O2/c1-15(5-21,6-26-14(23)25-4-3-24-2)13(22)27-12-10(19)8(17)7(16)9(18)11(12)20;1-12(2-20-11(19)21-3-12)10(18)22-9-7(16)5(14)4(13)6(15)8(9)17;1-5-3-2-4/h21H,3-6H2,1-2H3;2-3H2,1H3;4H,2-3H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 804.54 g/mol, XLogP of 4.17, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162034944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).