(1,2,2,6,6-pentamethyl-4-oxocyclohexyl)methyl (2,3,4,6-tetrafluoro-5-methylphenyl) carbonate

C20H24F4O4 — CID 58498480

IUPAC(1,2,2,6,6-pentamethyl-4-oxocyclohexyl)methyl (2,3,4,6-tetrafluoro-5-methylphenyl) carbonate
SMILESCc1c(F)c(F)c(F)c(OC(=O)OCC2(C)C(C)(C)CC(=O)CC2(C)C)c1F
InChIInChI=1S/C20H24F4O4/c1-10-12(21)14(23)15(24)16(13(10)22)28-17(26)27-9-20(6)18(2,3)7-11(25)8-19(20,4)5/h7-9H2,1-6H3
InChIKeyPEQBBDFKLHKQGL-UHFFFAOYSA-N
MW404.40 g/mol
LogP5.49
Rot. Bonds3

About (1,2,2,6,6-pentamethyl-4-oxocyclohexyl)methyl (2,3,4,6-tetrafluoro-5-methylphenyl) carbonate

(1,2,2,6,6-pentamethyl-4-oxocyclohexyl)methyl (2,3,4,6-tetrafluoro-5-methylphenyl) carbonate (PubChem CID 58498480) has the molecular formula C20H24F4O4 and a molecular weight of 404.40 g/mol. Its IUPAC name is (1,2,2,6,6-pentamethyl-4-oxocyclohexyl)methyl (2,3,4,6-tetrafluoro-5-methylphenyl) carbonate.

Molecular Properties

Compound Name(1,2,2,6,6-pentamethyl-4-oxocyclohexyl)methyl (2,3,4,6-tetrafluoro-5-methylphenyl) carbonate
PubChem CID58498480
Molecular FormulaC20H24F4O4
Molecular Weight404.40 g/mol
Exact Mass404.16
IUPAC Name(1,2,2,6,6-pentamethyl-4-oxocyclohexyl)methyl (2,3,4,6-tetrafluoro-5-methylphenyl) carbonate
SMILESCc1c(F)c(F)c(F)c(OC(=O)OCC2(C)C(C)(C)CC(=O)CC2(C)C)c1F
InChIInChI=1S/C20H24F4O4/c1-10-12(21)14(23)15(24)16(13(10)22)28-17(26)27-9-20(6)18(2,3)7-11(25)8-19(20,4)5/h7-9H2,1-6H3
InChIKeyPEQBBDFKLHKQGL-UHFFFAOYSA-N
XLogP5.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.40
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methane;(1,2,2,6,6-pentamethyl-4-oxocyclohexyl)methyl (2,3,4,6-tetrafluoro-5-methylphenyl) carbonate
CID 160934582
ethyl (2,3,4,5-tetrafluoro-6-methylphenyl) carbonate;fluoromethane
CID 143061271
ethane;ethyl (2,3,4,5,6-pentafluorophenyl) carbonate
CID 171836152
methyl (2,3,5,6-tetrafluoro-4-methylphenyl) carbonate
CID 118176061
(5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl (2,3,4,5,6-pentafluorophenyl) carbonate
CID 88887961
propane;(2,3,4,5-tetrafluoro-6-methylphenyl) acetate
CID 145302022
(2,3,5,6-tetrafluoro-4-methylphenyl) 2-methylprop-2-enoate
CID 89308664
(5-methyl-2-oxo-1,3-dioxan-5-yl) (2,3,4,5,6-pentafluorophenyl) carbonate
CID 118136173
[2-(methoxymethyl)-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)carbonyloxypropyl] acetate
CID 58498496
(1-fluoro-1-phosphanyl-2-tritioethyl)phosphane;methanol;methyl (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl carbonate;(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl (2,3,4,5,6-pentafluorophenyl) carbonate;1-tritiopropane
CID 159322130
(2,3,4,5,6-pentafluorophenyl) [2,3,3-trimethyl-2-(2-methylbutan-2-yl)-5-oxohexyl] carbonate
CID 58498492
ethyl 2-(2,3,4,5,6-pentafluorophenoxy)acetate
CID 4513854

Frequently Asked Questions

What is the IUPAC name of (1,2,2,6,6-pentamethyl-4-oxocyclohexyl)methyl (2,3,4,6-tetrafluoro-5-methylphenyl) carbonate?
The IUPAC name of (1,2,2,6,6-pentamethyl-4-oxocyclohexyl)methyl (2,3,4,6-tetrafluoro-5-methylphenyl) carbonate (CID 58498480) is (1,2,2,6,6-pentamethyl-4-oxocyclohexyl)methyl (2,3,4,6-tetrafluoro-5-methylphenyl) carbonate.
What is the SMILES notation for (1,2,2,6,6-pentamethyl-4-oxocyclohexyl)methyl (2,3,4,6-tetrafluoro-5-methylphenyl) carbonate?
The canonical SMILES for (1,2,2,6,6-pentamethyl-4-oxocyclohexyl)methyl (2,3,4,6-tetrafluoro-5-methylphenyl) carbonate is Cc1c(F)c(F)c(F)c(OC(=O)OCC2(C)C(C)(C)CC(=O)CC2(C)C)c1F.
What is the InChIKey of (1,2,2,6,6-pentamethyl-4-oxocyclohexyl)methyl (2,3,4,6-tetrafluoro-5-methylphenyl) carbonate?
The InChIKey is PEQBBDFKLHKQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F4O4/c1-10-12(21)14(23)15(24)16(13(10)22)28-17(26)27-9-20(6)18(2,3)7-11(25)8-19(20,4)5/h7-9H2,1-6H3.
What are the key properties of (1,2,2,6,6-pentamethyl-4-oxocyclohexyl)methyl (2,3,4,6-tetrafluoro-5-methylphenyl) carbonate?
(1,2,2,6,6-pentamethyl-4-oxocyclohexyl)methyl (2,3,4,6-tetrafluoro-5-methylphenyl) carbonate has a molecular weight of 404.40 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,2,6,6-pentamethyl-4-oxocyclohexyl)methyl (2,3,4,6-tetrafluoro-5-methylphenyl) carbonate is sourced from PubChem (CID 58498480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).