(2,3,4,5,6-pentafluorophenyl) [2,3,3-trimethyl-2-(2-methylbutan-2-yl)-5-oxohexyl] carbonate

C21H27F5O4 — CID 58498492

IUPAC(2,3,4,5,6-pentafluorophenyl) [2,3,3-trimethyl-2-(2-methylbutan-2-yl)-5-oxohexyl] carbonate
SMILESCCC(C)(C)C(C)(COC(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(C)(C)CC(C)=O
InChIInChI=1S/C21H27F5O4/c1-8-19(3,4)21(7,20(5,6)9-11(2)27)10-29-18(28)30-17-15(25)13(23)12(22)14(24)16(17)26/h8-10H2,1-7H3
InChIKeyDTJFNPBWTAIEHA-UHFFFAOYSA-N
MW438.43 g/mol
LogP6.35
Rot. Bonds8

About (2,3,4,5,6-pentafluorophenyl) [2,3,3-trimethyl-2-(2-methylbutan-2-yl)-5-oxohexyl] carbonate

(2,3,4,5,6-pentafluorophenyl) [2,3,3-trimethyl-2-(2-methylbutan-2-yl)-5-oxohexyl] carbonate (PubChem CID 58498492) has the molecular formula C21H27F5O4 and a molecular weight of 438.43 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) [2,3,3-trimethyl-2-(2-methylbutan-2-yl)-5-oxohexyl] carbonate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) [2,3,3-trimethyl-2-(2-methylbutan-2-yl)-5-oxohexyl] carbonate
PubChem CID58498492
Molecular FormulaC21H27F5O4
Molecular Weight438.43 g/mol
Exact Mass438.18
IUPAC Name(2,3,4,5,6-pentafluorophenyl) [2,3,3-trimethyl-2-(2-methylbutan-2-yl)-5-oxohexyl] carbonate
SMILESCCC(C)(C)C(C)(COC(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(C)(C)CC(C)=O
InChIInChI=1S/C21H27F5O4/c1-8-19(3,4)21(7,20(5,6)9-11(2)27)10-29-18(28)30-17-15(25)13(23)12(22)14(24)16(17)26/h8-10H2,1-7H3
InChIKeyDTJFNPBWTAIEHA-UHFFFAOYSA-N
XLogP6.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.43
LogP ≤ 56.35
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 (2,3,4,5,6-pentafluorophenyl) [2,3,3-trimethyl-2-(2-methylbutan-2-yl)-5-oxohexyl] carbonate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) [2,3,3-trimethyl-2-(2-methylbutan-2-yl)-5-oxohexyl] carbonate (CID 58498492) is (2,3,4,5,6-pentafluorophenyl) [2,3,3-trimethyl-2-(2-methylbutan-2-yl)-5-oxohexyl] carbonate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) [2,3,3-trimethyl-2-(2-methylbutan-2-yl)-5-oxohexyl] carbonate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) [2,3,3-trimethyl-2-(2-methylbutan-2-yl)-5-oxohexyl] carbonate is CCC(C)(C)C(C)(COC(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(C)(C)CC(C)=O.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) [2,3,3-trimethyl-2-(2-methylbutan-2-yl)-5-oxohexyl] carbonate?
The InChIKey is DTJFNPBWTAIEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F5O4/c1-8-19(3,4)21(7,20(5,6)9-11(2)27)10-29-18(28)30-17-15(25)13(23)12(22)14(24)16(17)26/h8-10H2,1-7H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) [2,3,3-trimethyl-2-(2-methylbutan-2-yl)-5-oxohexyl] carbonate?
(2,3,4,5,6-pentafluorophenyl) [2,3,3-trimethyl-2-(2-methylbutan-2-yl)-5-oxohexyl] carbonate has a molecular weight of 438.43 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) [2,3,3-trimethyl-2-(2-methylbutan-2-yl)-5-oxohexyl] carbonate is sourced from PubChem (CID 58498492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).