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

C18H28F6O6 — CID 23593426

IUPAC1-O-(2-hydroxyethyl) 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)OCCO
InChIInChI=1S/C18H28F6O6/c1-6-15(5,13(27)29-8-7-25)10-14(3,4)12(26)30-11(2)9-16(28,17(19,20)21)18(22,23)24/h11,25,28H,6-10H2,1-5H3
InChIKeyZDNAFDAOTMBLOG-UHFFFAOYSA-N
MW454.40 g/mol
LogP3.53
Rot. Bonds10

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

1-O-(2-hydroxyethyl) 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate (PubChem CID 23593426) has the molecular formula C18H28F6O6 and a molecular weight of 454.40 g/mol. Its IUPAC name is 1-O-(2-hydroxyethyl) 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-(2-hydroxyethyl) 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate
PubChem CID23593426
Molecular FormulaC18H28F6O6
Molecular Weight454.40 g/mol
Exact Mass454.18
IUPAC Name1-O-(2-hydroxyethyl) 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)OCCO
InChIInChI=1S/C18H28F6O6/c1-6-15(5,13(27)29-8-7-25)10-14(3,4)12(26)30-11(2)9-16(28,17(19,20)21)18(22,23)24/h11,25,28H,6-10H2,1-5H3
InChIKeyZDNAFDAOTMBLOG-UHFFFAOYSA-N
XLogP3.53
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-O-tert-butyl 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 4-ethyl-2,2,4-trimethylpentanedioate
CID 57684169
5-O-(1-ethylcyclopentyl) 1-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4-dimethylpentanedioate
CID 57684173
1-O-(oxiran-2-ylmethyl) 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 58151127
Bis[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 58283426
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
1-O-tert-butyl 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 58472060
1-O-tert-butyl 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 58747478
1-O-(2-hydroxyethyl) 5-O-methyl 2-ethyl-2,4-dimethyl-4-(1,1,2-trifluoroethyl)pentanedioate
CID 58957493
6-(2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptoxycarbonyl)-4-(2-hydroxyethoxycarbonyl)-2,4,6-trimethyloctanoic acid
CID 59002292
6-(2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptoxycarbonyl)-4-(2-hydroxyethoxycarbonyl)-2,4-dimethyloctanoic acid
CID 59002295
2,2,4-Trimethyl-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)hexanoic acid
CID 59002499
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

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-hydroxyethyl) 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-(2-hydroxyethyl) 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate (CID 23593426) is 1-O-(2-hydroxyethyl) 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-(2-hydroxyethyl) 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-(2-hydroxyethyl) 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)OCCO.
What is the InChIKey of 1-O-(2-hydroxyethyl) 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate?
The InChIKey is ZDNAFDAOTMBLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F6O6/c1-6-15(5,13(27)29-8-7-25)10-14(3,4)12(26)30-11(2)9-16(28,17(19,20)21)18(22,23)24/h11,25,28H,6-10H2,1-5H3.
What are the key properties of 1-O-(2-hydroxyethyl) 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate?
1-O-(2-hydroxyethyl) 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate has a molecular weight of 454.40 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-hydroxyethyl) 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate is sourced from PubChem (CID 23593426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).