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

C26H48F4O4 — CID 160934582

IUPACmethane;(1,2,2,6,6-pentamethyl-4-oxocyclohexyl)methyl (2,3,4,6-tetrafluoro-5-methylphenyl) carbonate
SMILESC.C.C.C.C.C.Cc1c(F)c(F)c(F)c(OC(=O)OCC2(C)C(C)(C)CC(=O)CC2(C)C)c1F
InChIInChI=1S/C20H24F4O4.6CH4/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;6*1H4
InChIKeySTSBALCQDSMCHW-UHFFFAOYSA-N
MW500.66 g/mol
LogP9.31
Rot. Bonds3

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

methane;(1,2,2,6,6-pentamethyl-4-oxocyclohexyl)methyl (2,3,4,6-tetrafluoro-5-methylphenyl) carbonate (PubChem CID 160934582) has the molecular formula C26H48F4O4 and a molecular weight of 500.66 g/mol. Its IUPAC name is methane;(1,2,2,6,6-pentamethyl-4-oxocyclohexyl)methyl (2,3,4,6-tetrafluoro-5-methylphenyl) carbonate.

Molecular Properties

Compound Namemethane;(1,2,2,6,6-pentamethyl-4-oxocyclohexyl)methyl (2,3,4,6-tetrafluoro-5-methylphenyl) carbonate
PubChem CID160934582
Molecular FormulaC26H48F4O4
Molecular Weight500.66 g/mol
Exact Mass500.35
IUPAC Namemethane;(1,2,2,6,6-pentamethyl-4-oxocyclohexyl)methyl (2,3,4,6-tetrafluoro-5-methylphenyl) carbonate
SMILESC.C.C.C.C.C.Cc1c(F)c(F)c(F)c(OC(=O)OCC2(C)C(C)(C)CC(=O)CC2(C)C)c1F
InChIInChI=1S/C20H24F4O4.6CH4/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;6*1H4
InChIKeySTSBALCQDSMCHW-UHFFFAOYSA-N
XLogP9.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.66
LogP ≤ 59.31
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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Frequently Asked Questions

What is the IUPAC name of methane;(1,2,2,6,6-pentamethyl-4-oxocyclohexyl)methyl (2,3,4,6-tetrafluoro-5-methylphenyl) carbonate?
The IUPAC name of methane;(1,2,2,6,6-pentamethyl-4-oxocyclohexyl)methyl (2,3,4,6-tetrafluoro-5-methylphenyl) carbonate (CID 160934582) is methane;(1,2,2,6,6-pentamethyl-4-oxocyclohexyl)methyl (2,3,4,6-tetrafluoro-5-methylphenyl) carbonate.
What is the SMILES notation for methane;(1,2,2,6,6-pentamethyl-4-oxocyclohexyl)methyl (2,3,4,6-tetrafluoro-5-methylphenyl) carbonate?
The canonical SMILES for methane;(1,2,2,6,6-pentamethyl-4-oxocyclohexyl)methyl (2,3,4,6-tetrafluoro-5-methylphenyl) carbonate is C.C.C.C.C.C.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 methane;(1,2,2,6,6-pentamethyl-4-oxocyclohexyl)methyl (2,3,4,6-tetrafluoro-5-methylphenyl) carbonate?
The InChIKey is STSBALCQDSMCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F4O4.6CH4/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;6*1H4.
What are the key properties of methane;(1,2,2,6,6-pentamethyl-4-oxocyclohexyl)methyl (2,3,4,6-tetrafluoro-5-methylphenyl) carbonate?
methane;(1,2,2,6,6-pentamethyl-4-oxocyclohexyl)methyl (2,3,4,6-tetrafluoro-5-methylphenyl) carbonate has a molecular weight of 500.66 g/mol, XLogP of 9.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(1,2,2,6,6-pentamethyl-4-oxocyclohexyl)methyl (2,3,4,6-tetrafluoro-5-methylphenyl) carbonate is sourced from PubChem (CID 160934582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).