1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate

C19H24F12O5 — CID 59002504

IUPAC1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OC(C)CC(O)(C(F)(F)F)C(F)(F)F)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H24F12O5/c1-6-14(5,12(33)36-10(16(20,21)22)17(23,24)25)8-13(3,4)11(32)35-9(2)7-15(34,18(26,27)28)19(29,30)31/h9-10,34H,6-8H2,1-5H3
InChIKeyIDNMEOPUKOKBHF-UHFFFAOYSA-N
MW560.37 g/mol
LogP6.03
Rot. Bonds9

About 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate

1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate (PubChem CID 59002504) has the molecular formula C19H24F12O5 and a molecular weight of 560.37 g/mol. Its IUPAC name is 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate
PubChem CID59002504
Molecular FormulaC19H24F12O5
Molecular Weight560.37 g/mol
Exact Mass560.14
IUPAC Name1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OC(C)CC(O)(C(F)(F)F)C(F)(F)F)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H24F12O5/c1-6-14(5,12(33)36-10(16(20,21)22)17(23,24)25)8-13(3,4)11(32)35-9(2)7-15(34,18(26,27)28)19(29,30)31/h9-10,34H,6-8H2,1-5H3
InChIKeyIDNMEOPUKOKBHF-UHFFFAOYSA-N
XLogP6.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.37
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate?
The IUPAC name of 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate (CID 59002504) is 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate?
The canonical SMILES for 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OC(C)CC(O)(C(F)(F)F)C(F)(F)F)C(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate?
The InChIKey is IDNMEOPUKOKBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F12O5/c1-6-14(5,12(33)36-10(16(20,21)22)17(23,24)25)8-13(3,4)11(32)35-9(2)7-15(34,18(26,27)28)19(29,30)31/h9-10,34H,6-8H2,1-5H3.
What are the key properties of 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate?
1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate has a molecular weight of 560.37 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate is sourced from PubChem (CID 59002504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).