1-O-[2-(2,2-dimethylpropanoyloxy)ethyl] 5-O-propan-2-yl 2,2,3,3,4,4-hexafluoropentanedioate

C15H20F6O6 — CID 118906556

IUPAC1-O-[2-(2,2-dimethylpropanoyloxy)ethyl] 5-O-propan-2-yl 2,2,3,3,4,4-hexafluoropentanedioate
SMILESCC(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)OCCOC(=O)C(C)(C)C
InChIInChI=1S/C15H20F6O6/c1-8(2)27-11(24)14(18,19)15(20,21)13(16,17)10(23)26-7-6-25-9(22)12(3,4)5/h8H,6-7H2,1-5H3
InChIKeyWILWVMTYAKSUCM-UHFFFAOYSA-N
MW410.31 g/mol
LogP2.98
Rot. Bonds8

About 1-O-[2-(2,2-dimethylpropanoyloxy)ethyl] 5-O-propan-2-yl 2,2,3,3,4,4-hexafluoropentanedioate

1-O-[2-(2,2-dimethylpropanoyloxy)ethyl] 5-O-propan-2-yl 2,2,3,3,4,4-hexafluoropentanedioate (PubChem CID 118906556) has the molecular formula C15H20F6O6 and a molecular weight of 410.31 g/mol. Its IUPAC name is 1-O-[2-(2,2-dimethylpropanoyloxy)ethyl] 5-O-propan-2-yl 2,2,3,3,4,4-hexafluoropentanedioate.

Molecular Properties

Compound Name1-O-[2-(2,2-dimethylpropanoyloxy)ethyl] 5-O-propan-2-yl 2,2,3,3,4,4-hexafluoropentanedioate
PubChem CID118906556
Molecular FormulaC15H20F6O6
Molecular Weight410.31 g/mol
Exact Mass410.12
IUPAC Name1-O-[2-(2,2-dimethylpropanoyloxy)ethyl] 5-O-propan-2-yl 2,2,3,3,4,4-hexafluoropentanedioate
SMILESCC(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)OCCOC(=O)C(C)(C)C
InChIInChI=1S/C15H20F6O6/c1-8(2)27-11(24)14(18,19)15(20,21)13(16,17)10(23)26-7-6-25-9(22)12(3,4)5/h8H,6-7H2,1-5H3
InChIKeyWILWVMTYAKSUCM-UHFFFAOYSA-N
XLogP2.98
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(2,2-dimethylpropanoyloxy)ethyl] 5-O-propan-2-yl 2,2,3,3,4,4-hexafluoropentanedioate?
The IUPAC name of 1-O-[2-(2,2-dimethylpropanoyloxy)ethyl] 5-O-propan-2-yl 2,2,3,3,4,4-hexafluoropentanedioate (CID 118906556) is 1-O-[2-(2,2-dimethylpropanoyloxy)ethyl] 5-O-propan-2-yl 2,2,3,3,4,4-hexafluoropentanedioate.
What is the SMILES notation for 1-O-[2-(2,2-dimethylpropanoyloxy)ethyl] 5-O-propan-2-yl 2,2,3,3,4,4-hexafluoropentanedioate?
The canonical SMILES for 1-O-[2-(2,2-dimethylpropanoyloxy)ethyl] 5-O-propan-2-yl 2,2,3,3,4,4-hexafluoropentanedioate is CC(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)OCCOC(=O)C(C)(C)C.
What is the InChIKey of 1-O-[2-(2,2-dimethylpropanoyloxy)ethyl] 5-O-propan-2-yl 2,2,3,3,4,4-hexafluoropentanedioate?
The InChIKey is WILWVMTYAKSUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F6O6/c1-8(2)27-11(24)14(18,19)15(20,21)13(16,17)10(23)26-7-6-25-9(22)12(3,4)5/h8H,6-7H2,1-5H3.
What are the key properties of 1-O-[2-(2,2-dimethylpropanoyloxy)ethyl] 5-O-propan-2-yl 2,2,3,3,4,4-hexafluoropentanedioate?
1-O-[2-(2,2-dimethylpropanoyloxy)ethyl] 5-O-propan-2-yl 2,2,3,3,4,4-hexafluoropentanedioate has a molecular weight of 410.31 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(2,2-dimethylpropanoyloxy)ethyl] 5-O-propan-2-yl 2,2,3,3,4,4-hexafluoropentanedioate is sourced from PubChem (CID 118906556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).