(4R,8R,12R)-2-ethoxy-4,8,12,16-tetramethyl-2-(2,2,2-trifluoroethoxy)heptadecane

C25H49F3O2 — CID 118505277

IUPAC(4R,8R,12R)-2-ethoxy-4,8,12,16-tetramethyl-2-(2,2,2-trifluoroethoxy)heptadecane
SMILESCCOC(C)(C[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)OCC(F)(F)F
InChIInChI=1S/C25H49F3O2/c1-8-29-24(7,30-19-25(26,27)28)18-23(6)17-11-16-22(5)15-10-14-21(4)13-9-12-20(2)3/h20-23H,8-19H2,1-7H3/t21-,22-,23-,24?/m1/s1
InChIKeyRBIXYGXGRFQLIP-UYIVERNISA-N
MW438.66 g/mol
LogP8.78
Rot. Bonds18

About (4R,8R,12R)-2-ethoxy-4,8,12,16-tetramethyl-2-(2,2,2-trifluoroethoxy)heptadecane

(4R,8R,12R)-2-ethoxy-4,8,12,16-tetramethyl-2-(2,2,2-trifluoroethoxy)heptadecane (PubChem CID 118505277) has the molecular formula C25H49F3O2 and a molecular weight of 438.66 g/mol. Its IUPAC name is (4R,8R,12R)-2-ethoxy-4,8,12,16-tetramethyl-2-(2,2,2-trifluoroethoxy)heptadecane.

Molecular Properties

Compound Name(4R,8R,12R)-2-ethoxy-4,8,12,16-tetramethyl-2-(2,2,2-trifluoroethoxy)heptadecane
PubChem CID118505277
Molecular FormulaC25H49F3O2
Molecular Weight438.66 g/mol
Exact Mass438.37
IUPAC Name(4R,8R,12R)-2-ethoxy-4,8,12,16-tetramethyl-2-(2,2,2-trifluoroethoxy)heptadecane
SMILESCCOC(C)(C[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)OCC(F)(F)F
InChIInChI=1S/C25H49F3O2/c1-8-29-24(7,30-19-25(26,27)28)18-23(6)17-11-16-22(5)15-10-14-21(4)13-9-12-20(2)3/h20-23H,8-19H2,1-7H3/t21-,22-,23-,24?/m1/s1
InChIKeyRBIXYGXGRFQLIP-UYIVERNISA-N
XLogP8.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.66
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,8R,12R)-2-ethoxy-4,8,12,16-tetramethyl-2-(2,2,2-trifluoroethoxy)heptadecane?
The IUPAC name of (4R,8R,12R)-2-ethoxy-4,8,12,16-tetramethyl-2-(2,2,2-trifluoroethoxy)heptadecane (CID 118505277) is (4R,8R,12R)-2-ethoxy-4,8,12,16-tetramethyl-2-(2,2,2-trifluoroethoxy)heptadecane.
What is the SMILES notation for (4R,8R,12R)-2-ethoxy-4,8,12,16-tetramethyl-2-(2,2,2-trifluoroethoxy)heptadecane?
The canonical SMILES for (4R,8R,12R)-2-ethoxy-4,8,12,16-tetramethyl-2-(2,2,2-trifluoroethoxy)heptadecane is CCOC(C)(C[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)OCC(F)(F)F.
What is the InChIKey of (4R,8R,12R)-2-ethoxy-4,8,12,16-tetramethyl-2-(2,2,2-trifluoroethoxy)heptadecane?
The InChIKey is RBIXYGXGRFQLIP-UYIVERNISA-N. The full InChI is InChI=1S/C25H49F3O2/c1-8-29-24(7,30-19-25(26,27)28)18-23(6)17-11-16-22(5)15-10-14-21(4)13-9-12-20(2)3/h20-23H,8-19H2,1-7H3/t21-,22-,23-,24?/m1/s1.
What are the key properties of (4R,8R,12R)-2-ethoxy-4,8,12,16-tetramethyl-2-(2,2,2-trifluoroethoxy)heptadecane?
(4R,8R,12R)-2-ethoxy-4,8,12,16-tetramethyl-2-(2,2,2-trifluoroethoxy)heptadecane has a molecular weight of 438.66 g/mol, XLogP of 8.78, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8R,12R)-2-ethoxy-4,8,12,16-tetramethyl-2-(2,2,2-trifluoroethoxy)heptadecane is sourced from PubChem (CID 118505277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).