7-[2-[2-ethyl-2-(hydroxymethyl)hexoxy]ethyl]-7-(hydroxymethyl)-2-[2-[2-(hydroxymethyl)-2-propylhexoxy]ethyl]-2-(trifluoromethyl)octane-1,3,8-triol

C33H65F3O8 — CID 134535106

IUPAC7-[2-[2-ethyl-2-(hydroxymethyl)hexoxy]ethyl]-7-(hydroxymethyl)-2-[2-[2-(hydroxymethyl)-2-propylhexoxy]ethyl]-2-(trifluoromethyl)octane-1,3,8-triol
SMILESCCCCC(CC)(CO)COCCC(CO)(CO)CCCC(O)C(CO)(CCOCC(CO)(CCC)CCCC)C(F)(F)F
InChIInChI=1S/C33H65F3O8/c1-5-9-14-29(8-4,21-37)26-43-19-17-30(22-38,23-39)16-11-12-28(42)32(25-41,33(34,35)36)18-20-44-27-31(24-40,13-7-3)15-10-6-2/h28,37-42H,5-27H2,1-4H3
InChIKeyAQZNPFUHWYSAOE-UHFFFAOYSA-N
MW646.87 g/mol
LogP5.39
Rot. Bonds29

About 7-[2-[2-ethyl-2-(hydroxymethyl)hexoxy]ethyl]-7-(hydroxymethyl)-2-[2-[2-(hydroxymethyl)-2-propylhexoxy]ethyl]-2-(trifluoromethyl)octane-1,3,8-triol

7-[2-[2-ethyl-2-(hydroxymethyl)hexoxy]ethyl]-7-(hydroxymethyl)-2-[2-[2-(hydroxymethyl)-2-propylhexoxy]ethyl]-2-(trifluoromethyl)octane-1,3,8-triol (PubChem CID 134535106) has the molecular formula C33H65F3O8 and a molecular weight of 646.87 g/mol. Its IUPAC name is 7-[2-[2-ethyl-2-(hydroxymethyl)hexoxy]ethyl]-7-(hydroxymethyl)-2-[2-[2-(hydroxymethyl)-2-propylhexoxy]ethyl]-2-(trifluoromethyl)octane-1,3,8-triol.

Molecular Properties

Compound Name7-[2-[2-ethyl-2-(hydroxymethyl)hexoxy]ethyl]-7-(hydroxymethyl)-2-[2-[2-(hydroxymethyl)-2-propylhexoxy]ethyl]-2-(trifluoromethyl)octane-1,3,8-triol
PubChem CID134535106
Molecular FormulaC33H65F3O8
Molecular Weight646.87 g/mol
Exact Mass646.46
IUPAC Name7-[2-[2-ethyl-2-(hydroxymethyl)hexoxy]ethyl]-7-(hydroxymethyl)-2-[2-[2-(hydroxymethyl)-2-propylhexoxy]ethyl]-2-(trifluoromethyl)octane-1,3,8-triol
SMILESCCCCC(CC)(CO)COCCC(CO)(CO)CCCC(O)C(CO)(CCOCC(CO)(CCC)CCCC)C(F)(F)F
InChIInChI=1S/C33H65F3O8/c1-5-9-14-29(8-4,21-37)26-43-19-17-30(22-38,23-39)16-11-12-28(42)32(25-41,33(34,35)36)18-20-44-27-31(24-40,13-7-3)15-10-6-2/h28,37-42H,5-27H2,1-4H3
InChIKeyAQZNPFUHWYSAOE-UHFFFAOYSA-N
XLogP5.39
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500646.87
LogP ≤ 55.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-ethyl-2-(hydroxymethyl)hexoxy]ethyl]-7-(hydroxymethyl)-2-[2-[2-(hydroxymethyl)-2-propylhexoxy]ethyl]-2-(trifluoromethyl)octane-1,3,8-triol?
The IUPAC name of 7-[2-[2-ethyl-2-(hydroxymethyl)hexoxy]ethyl]-7-(hydroxymethyl)-2-[2-[2-(hydroxymethyl)-2-propylhexoxy]ethyl]-2-(trifluoromethyl)octane-1,3,8-triol (CID 134535106) is 7-[2-[2-ethyl-2-(hydroxymethyl)hexoxy]ethyl]-7-(hydroxymethyl)-2-[2-[2-(hydroxymethyl)-2-propylhexoxy]ethyl]-2-(trifluoromethyl)octane-1,3,8-triol.
What is the SMILES notation for 7-[2-[2-ethyl-2-(hydroxymethyl)hexoxy]ethyl]-7-(hydroxymethyl)-2-[2-[2-(hydroxymethyl)-2-propylhexoxy]ethyl]-2-(trifluoromethyl)octane-1,3,8-triol?
The canonical SMILES for 7-[2-[2-ethyl-2-(hydroxymethyl)hexoxy]ethyl]-7-(hydroxymethyl)-2-[2-[2-(hydroxymethyl)-2-propylhexoxy]ethyl]-2-(trifluoromethyl)octane-1,3,8-triol is CCCCC(CC)(CO)COCCC(CO)(CO)CCCC(O)C(CO)(CCOCC(CO)(CCC)CCCC)C(F)(F)F.
What is the InChIKey of 7-[2-[2-ethyl-2-(hydroxymethyl)hexoxy]ethyl]-7-(hydroxymethyl)-2-[2-[2-(hydroxymethyl)-2-propylhexoxy]ethyl]-2-(trifluoromethyl)octane-1,3,8-triol?
The InChIKey is AQZNPFUHWYSAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H65F3O8/c1-5-9-14-29(8-4,21-37)26-43-19-17-30(22-38,23-39)16-11-12-28(42)32(25-41,33(34,35)36)18-20-44-27-31(24-40,13-7-3)15-10-6-2/h28,37-42H,5-27H2,1-4H3.
What are the key properties of 7-[2-[2-ethyl-2-(hydroxymethyl)hexoxy]ethyl]-7-(hydroxymethyl)-2-[2-[2-(hydroxymethyl)-2-propylhexoxy]ethyl]-2-(trifluoromethyl)octane-1,3,8-triol?
7-[2-[2-ethyl-2-(hydroxymethyl)hexoxy]ethyl]-7-(hydroxymethyl)-2-[2-[2-(hydroxymethyl)-2-propylhexoxy]ethyl]-2-(trifluoromethyl)octane-1,3,8-triol has a molecular weight of 646.87 g/mol, XLogP of 5.39, 29 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-ethyl-2-(hydroxymethyl)hexoxy]ethyl]-7-(hydroxymethyl)-2-[2-[2-(hydroxymethyl)-2-propylhexoxy]ethyl]-2-(trifluoromethyl)octane-1,3,8-triol is sourced from PubChem (CID 134535106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).