1-O-ethyl 3-O-(2-hydroxypropyl) 5-O-(2,2,2-trifluoroethyl) 1-methylhexane-1,3,5-tricarboxylate

C17H27F3O7 — CID 59008597

IUPAC1-O-ethyl 3-O-(2-hydroxypropyl) 5-O-(2,2,2-trifluoroethyl) 1-methylhexane-1,3,5-tricarboxylate
SMILESCCOC(=O)C(C)CC(CC(C)C(=O)OCC(F)(F)F)C(=O)OCC(C)O
InChIInChI=1S/C17H27F3O7/c1-5-25-14(22)10(2)6-13(16(24)26-8-12(4)21)7-11(3)15(23)27-9-17(18,19)20/h10-13,21H,5-9H2,1-4H3
InChIKeyQQBIMBHIEJWZKD-UHFFFAOYSA-N
MW400.39 g/mol
LogP2.25
Rot. Bonds11

About 1-O-ethyl 3-O-(2-hydroxypropyl) 5-O-(2,2,2-trifluoroethyl) 1-methylhexane-1,3,5-tricarboxylate

1-O-ethyl 3-O-(2-hydroxypropyl) 5-O-(2,2,2-trifluoroethyl) 1-methylhexane-1,3,5-tricarboxylate (PubChem CID 59008597) has the molecular formula C17H27F3O7 and a molecular weight of 400.39 g/mol. Its IUPAC name is 1-O-ethyl 3-O-(2-hydroxypropyl) 5-O-(2,2,2-trifluoroethyl) 1-methylhexane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name1-O-ethyl 3-O-(2-hydroxypropyl) 5-O-(2,2,2-trifluoroethyl) 1-methylhexane-1,3,5-tricarboxylate
PubChem CID59008597
Molecular FormulaC17H27F3O7
Molecular Weight400.39 g/mol
Exact Mass400.17
IUPAC Name1-O-ethyl 3-O-(2-hydroxypropyl) 5-O-(2,2,2-trifluoroethyl) 1-methylhexane-1,3,5-tricarboxylate
SMILESCCOC(=O)C(C)CC(CC(C)C(=O)OCC(F)(F)F)C(=O)OCC(C)O
InChIInChI=1S/C17H27F3O7/c1-5-25-14(22)10(2)6-13(16(24)26-8-12(4)21)7-11(3)15(23)27-9-17(18,19)20/h10-13,21H,5-9H2,1-4H3
InChIKeyQQBIMBHIEJWZKD-UHFFFAOYSA-N
XLogP2.25
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-(2-hydroxypropyl) 5-O-(2,2,2-trifluoroethyl) 1-methylhexane-1,3,5-tricarboxylate?
The IUPAC name of 1-O-ethyl 3-O-(2-hydroxypropyl) 5-O-(2,2,2-trifluoroethyl) 1-methylhexane-1,3,5-tricarboxylate (CID 59008597) is 1-O-ethyl 3-O-(2-hydroxypropyl) 5-O-(2,2,2-trifluoroethyl) 1-methylhexane-1,3,5-tricarboxylate.
What is the SMILES notation for 1-O-ethyl 3-O-(2-hydroxypropyl) 5-O-(2,2,2-trifluoroethyl) 1-methylhexane-1,3,5-tricarboxylate?
The canonical SMILES for 1-O-ethyl 3-O-(2-hydroxypropyl) 5-O-(2,2,2-trifluoroethyl) 1-methylhexane-1,3,5-tricarboxylate is CCOC(=O)C(C)CC(CC(C)C(=O)OCC(F)(F)F)C(=O)OCC(C)O.
What is the InChIKey of 1-O-ethyl 3-O-(2-hydroxypropyl) 5-O-(2,2,2-trifluoroethyl) 1-methylhexane-1,3,5-tricarboxylate?
The InChIKey is QQBIMBHIEJWZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3O7/c1-5-25-14(22)10(2)6-13(16(24)26-8-12(4)21)7-11(3)15(23)27-9-17(18,19)20/h10-13,21H,5-9H2,1-4H3.
What are the key properties of 1-O-ethyl 3-O-(2-hydroxypropyl) 5-O-(2,2,2-trifluoroethyl) 1-methylhexane-1,3,5-tricarboxylate?
1-O-ethyl 3-O-(2-hydroxypropyl) 5-O-(2,2,2-trifluoroethyl) 1-methylhexane-1,3,5-tricarboxylate has a molecular weight of 400.39 g/mol, XLogP of 2.25, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-(2-hydroxypropyl) 5-O-(2,2,2-trifluoroethyl) 1-methylhexane-1,3,5-tricarboxylate is sourced from PubChem (CID 59008597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).