1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-O-(1,1,1-trifluoropropan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate

C19H30F6O5 — CID 58403302

IUPAC1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-O-(1,1,1-trifluoropropan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)CC(C)(O)C(F)(F)F
InChIInChI=1S/C19H30F6O5/c1-8-16(6,10-15(4,5)13(26)30-12(3)18(20,21)22)14(27)29-11(2)9-17(7,28)19(23,24)25/h11-12,28H,8-10H2,1-7H3
InChIKeyPMSOZUZBZLOXRY-UHFFFAOYSA-N
MW452.43 g/mol
LogP4.95
Rot. Bonds9

About 1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-O-(1,1,1-trifluoropropan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate

1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-O-(1,1,1-trifluoropropan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate (PubChem CID 58403302) has the molecular formula C19H30F6O5 and a molecular weight of 452.43 g/mol. Its IUPAC name is 1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-O-(1,1,1-trifluoropropan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-O-(1,1,1-trifluoropropan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate
PubChem CID58403302
Molecular FormulaC19H30F6O5
Molecular Weight452.43 g/mol
Exact Mass452.20
IUPAC Name1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-O-(1,1,1-trifluoropropan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)CC(C)(O)C(F)(F)F
InChIInChI=1S/C19H30F6O5/c1-8-16(6,10-15(4,5)13(26)30-12(3)18(20,21)22)14(27)29-11(2)9-17(7,28)19(23,24)25/h11-12,28H,8-10H2,1-7H3
InChIKeyPMSOZUZBZLOXRY-UHFFFAOYSA-N
XLogP4.95
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-O-(1,1,1-trifluoropropan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-O-(1,1,1-trifluoropropan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate?
The IUPAC name of 1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-O-(1,1,1-trifluoropropan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate (CID 58403302) is 1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-O-(1,1,1-trifluoropropan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-O-(1,1,1-trifluoropropan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate?
The canonical SMILES for 1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-O-(1,1,1-trifluoropropan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)CC(C)(O)C(F)(F)F.
What is the InChIKey of 1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-O-(1,1,1-trifluoropropan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate?
The InChIKey is PMSOZUZBZLOXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F6O5/c1-8-16(6,10-15(4,5)13(26)30-12(3)18(20,21)22)14(27)29-11(2)9-17(7,28)19(23,24)25/h11-12,28H,8-10H2,1-7H3.
What are the key properties of 1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-O-(1,1,1-trifluoropropan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate?
1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-O-(1,1,1-trifluoropropan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate has a molecular weight of 452.43 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-O-(1,1,1-trifluoropropan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate is sourced from PubChem (CID 58403302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).