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

C19H31F3O6 — CID 122605121

IUPAC1-O-(oxiran-2-ylmethyl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OC(C)CC(C)(O)C(F)(F)F)C(=O)OCC1CO1
InChIInChI=1S/C19H31F3O6/c1-7-17(5,15(24)27-10-13-9-26-13)11-16(3,4)14(23)28-12(2)8-18(6,25)19(20,21)22/h12-13,25H,7-11H2,1-6H3
InChIKeyRMJMOMATANGAGN-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.40
Rot. Bonds10

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

1-O-(oxiran-2-ylmethyl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate (PubChem CID 122605121) has the molecular formula C19H31F3O6 and a molecular weight of 412.45 g/mol. Its IUPAC name is 1-O-(oxiran-2-ylmethyl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-(oxiran-2-ylmethyl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate
PubChem CID122605121
Molecular FormulaC19H31F3O6
Molecular Weight412.45 g/mol
Exact Mass412.21
IUPAC Name1-O-(oxiran-2-ylmethyl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OC(C)CC(C)(O)C(F)(F)F)C(=O)OCC1CO1
InChIInChI=1S/C19H31F3O6/c1-7-17(5,15(24)27-10-13-9-26-13)11-16(3,4)14(23)28-12(2)8-18(6,25)19(20,21)22/h12-13,25H,7-11H2,1-6H3
InChIKeyRMJMOMATANGAGN-UHFFFAOYSA-N
XLogP3.40
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(oxiran-2-ylmethyl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate?
The IUPAC name of 1-O-(oxiran-2-ylmethyl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate (CID 122605121) is 1-O-(oxiran-2-ylmethyl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-(oxiran-2-ylmethyl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate?
The canonical SMILES for 1-O-(oxiran-2-ylmethyl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OC(C)CC(C)(O)C(F)(F)F)C(=O)OCC1CO1.
What is the InChIKey of 1-O-(oxiran-2-ylmethyl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate?
The InChIKey is RMJMOMATANGAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F3O6/c1-7-17(5,15(24)27-10-13-9-26-13)11-16(3,4)14(23)28-12(2)8-18(6,25)19(20,21)22/h12-13,25H,7-11H2,1-6H3.
What are the key properties of 1-O-(oxiran-2-ylmethyl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate?
1-O-(oxiran-2-ylmethyl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate has a molecular weight of 412.45 g/mol, XLogP of 3.40, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(oxiran-2-ylmethyl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate is sourced from PubChem (CID 122605121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).