(14R)-6,10,14,21,25-pentamethyl-2,2,17,17-tetrakis(2,2,2-trifluoroethoxy)hexacosane

C39H68F12O4 — CID 90239306

About (14R)-6,10,14,21,25-pentamethyl-2,2,17,17-tetrakis(2,2,2-trifluoroethoxy)hexacosane

(14R)-6,10,14,21,25-pentamethyl-2,2,17,17-tetrakis(2,2,2-trifluoroethoxy)hexacosane (PubChem CID 90239306) has the molecular formula C39H68F12O4 and a molecular weight of 828.94 g/mol. Its IUPAC name is (14R)-6,10,14,21,25-pentamethyl-2,2,17,17-tetrakis(2,2,2-trifluoroethoxy)hexacosane.

Molecular Properties

• Compound Name: (14R)-6,10,14,21,25-pentamethyl-2,2,17,17-tetrakis(2,2,2-trifluoroethoxy)hexacosane
• PubChem CID: 90239306
• Molecular Formula: C39H68F12O4
• Molecular Weight: 828.94 g/mol
• Exact Mass: 828.49
• IUPAC Name: (14R)-6,10,14,21,25-pentamethyl-2,2,17,17-tetrakis(2,2,2-trifluoroethoxy)hexacosane
• SMILES: CC(C)CCCC(C)CCCC(CC[C@H](C)CCCC(C)CCCC(C)CCCC(C)(OCC(F)(F)F)OCC(F)(F)F)(OCC(F)(F)F)OCC(F)(F)F
• InChI: InChI=1S/C39H68F12O4/c1-29(2)13-8-14-31(4)20-12-23-35(54-27-38(46,47)48,55-28-39(49,50)51)24-21-33(6)18-10-16-30(3)15-9-17-32(5)19-11-22-34(7,52-25-36(40,41)42)53-26-37(43,44)45/h29-33H,8-28H2,1-7H3/t30?,31?,32?,33-/m1/s1
• InChIKey: MTGHPPNBGJKHOC-IQYBQOEQSA-N
• XLogP: 14.55
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 31
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.94
LogP ≤ 5	14.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (14R)-6,10,14,21,25-pentamethyl-2,2,17,17-tetrakis(2,2,2-trifluoroethoxy)hexacosane?

The IUPAC name of (14R)-6,10,14,21,25-pentamethyl-2,2,17,17-tetrakis(2,2,2-trifluoroethoxy)hexacosane (CID 90239306) is (14R)-6,10,14,21,25-pentamethyl-2,2,17,17-tetrakis(2,2,2-trifluoroethoxy)hexacosane.

What is the SMILES notation for (14R)-6,10,14,21,25-pentamethyl-2,2,17,17-tetrakis(2,2,2-trifluoroethoxy)hexacosane?

The canonical SMILES for (14R)-6,10,14,21,25-pentamethyl-2,2,17,17-tetrakis(2,2,2-trifluoroethoxy)hexacosane is CC(C)CCCC(C)CCCC(CC[C@H](C)CCCC(C)CCCC(C)CCCC(C)(OCC(F)(F)F)OCC(F)(F)F)(OCC(F)(F)F)OCC(F)(F)F.

What is the InChIKey of (14R)-6,10,14,21,25-pentamethyl-2,2,17,17-tetrakis(2,2,2-trifluoroethoxy)hexacosane?

The InChIKey is MTGHPPNBGJKHOC-IQYBQOEQSA-N. The full InChI is InChI=1S/C39H68F12O4/c1-29(2)13-8-14-31(4)20-12-23-35(54-27-38(46,47)48,55-28-39(49,50)51)24-21-33(6)18-10-16-30(3)15-9-17-32(5)19-11-22-34(7,52-25-36(40,41)42)53-26-37(43,44)45/h29-33H,8-28H2,1-7H3/t30?,31?,32?,33-/m1/s1.

What are the key properties of (14R)-6,10,14,21,25-pentamethyl-2,2,17,17-tetrakis(2,2,2-trifluoroethoxy)hexacosane?

(14R)-6,10,14,21,25-pentamethyl-2,2,17,17-tetrakis(2,2,2-trifluoroethoxy)hexacosane has a molecular weight of 828.94 g/mol, XLogP of 14.55, 31 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (14R)-6,10,14,21,25-pentamethyl-2,2,17,17-tetrakis(2,2,2-trifluoroethoxy)hexacosane is sourced from PubChem (CID 90239306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).