5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-[6-[3-[1,1,1,3,3,3-hexafluoro-2-(2-fluorooxan-2-yl)oxypropan-2-yl]-1-adamantyl]-3,6-dimethylheptan-3-yl]-3,5-dimethyl-4-oxatricyclo[4.3.1.13,8]undecane

C42H58F14O3 — CID 23405549

IUPAC5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-[6-[3-[1,1,1,3,3,3-hexafluoro-2-(2-fluorooxan-2-yl)oxypropan-2-yl]-1-adamantyl]-3,6-dimethylheptan-3-yl]-3,5-dimethyl-4-oxatricyclo[4.3.1.13,8]undecane
SMILESCCC(C)(CCC(C)(C)C12CC3CC(C1)CC(C(OC1(F)CCCCO1)(C(F)(F)F)C(F)(F)F)(C3)C2)C12CC3CC(C1)C(C)(C(F)(F)C(F)(F)C(F)(F)F)OC(C)(C3)C2
InChIInChI=1S/C42H58F14O3/c1-7-30(4,34-19-27-15-28(22-34)32(6,58-31(5,16-27)23-34)38(44,45)39(46,47)42(54,55)56)12-11-29(2,3)33-17-25-14-26(18-33)21-35(20-25,24-33)37(40(48,49)50,41(51,52)53)59-36(43)10-8-9-13-57-36/h25-28H,7-24H2,1-6H3
InChIKeyKUXLCHBCFZTKHV-UHFFFAOYSA-N
MW876.89 g/mol
LogP14.08
Rot. Bonds11

About 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-[6-[3-[1,1,1,3,3,3-hexafluoro-2-(2-fluorooxan-2-yl)oxypropan-2-yl]-1-adamantyl]-3,6-dimethylheptan-3-yl]-3,5-dimethyl-4-oxatricyclo[4.3.1.13,8]undecane

5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-[6-[3-[1,1,1,3,3,3-hexafluoro-2-(2-fluorooxan-2-yl)oxypropan-2-yl]-1-adamantyl]-3,6-dimethylheptan-3-yl]-3,5-dimethyl-4-oxatricyclo[4.3.1.13,8]undecane (PubChem CID 23405549) has the molecular formula C42H58F14O3 and a molecular weight of 876.89 g/mol. Its IUPAC name is 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-[6-[3-[1,1,1,3,3,3-hexafluoro-2-(2-fluorooxan-2-yl)oxypropan-2-yl]-1-adamantyl]-3,6-dimethylheptan-3-yl]-3,5-dimethyl-4-oxatricyclo[4.3.1.13,8]undecane.

Molecular Properties

Compound Name5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-[6-[3-[1,1,1,3,3,3-hexafluoro-2-(2-fluorooxan-2-yl)oxypropan-2-yl]-1-adamantyl]-3,6-dimethylheptan-3-yl]-3,5-dimethyl-4-oxatricyclo[4.3.1.13,8]undecane
PubChem CID23405549
Molecular FormulaC42H58F14O3
Molecular Weight876.89 g/mol
Exact Mass876.42
IUPAC Name5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-[6-[3-[1,1,1,3,3,3-hexafluoro-2-(2-fluorooxan-2-yl)oxypropan-2-yl]-1-adamantyl]-3,6-dimethylheptan-3-yl]-3,5-dimethyl-4-oxatricyclo[4.3.1.13,8]undecane
SMILESCCC(C)(CCC(C)(C)C12CC3CC(C1)CC(C(OC1(F)CCCCO1)(C(F)(F)F)C(F)(F)F)(C3)C2)C12CC3CC(C1)C(C)(C(F)(F)C(F)(F)C(F)(F)F)OC(C)(C3)C2
InChIInChI=1S/C42H58F14O3/c1-7-30(4,34-19-27-15-28(22-34)32(6,58-31(5,16-27)23-34)38(44,45)39(46,47)42(54,55)56)12-11-29(2,3)33-17-25-14-26(18-33)21-35(20-25,24-33)37(40(48,49)50,41(51,52)53)59-36(43)10-8-9-13-57-36/h25-28H,7-24H2,1-6H3
InChIKeyKUXLCHBCFZTKHV-UHFFFAOYSA-N
XLogP14.08
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.89
LogP ≤ 514.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-[6-[3-[1,1,1,3,3,3-hexafluoro-2-(2-fluorooxan-2-yl)oxypropan-2-yl]-1-adamantyl]-3,6-dimethylheptan-3-yl]-3,5-dimethyl-4-oxatricyclo[4.3.1.13,8]undecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-[6-[3-[1,1,1,3,3,3-hexafluoro-2-(2-fluorooxan-2-yl)oxypropan-2-yl]-1-adamantyl]-3,6-dimethylheptan-3-yl]-3,5-dimethyl-4-oxatricyclo[4.3.1.13,8]undecane?
The IUPAC name of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-[6-[3-[1,1,1,3,3,3-hexafluoro-2-(2-fluorooxan-2-yl)oxypropan-2-yl]-1-adamantyl]-3,6-dimethylheptan-3-yl]-3,5-dimethyl-4-oxatricyclo[4.3.1.13,8]undecane (CID 23405549) is 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-[6-[3-[1,1,1,3,3,3-hexafluoro-2-(2-fluorooxan-2-yl)oxypropan-2-yl]-1-adamantyl]-3,6-dimethylheptan-3-yl]-3,5-dimethyl-4-oxatricyclo[4.3.1.13,8]undecane.
What is the SMILES notation for 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-[6-[3-[1,1,1,3,3,3-hexafluoro-2-(2-fluorooxan-2-yl)oxypropan-2-yl]-1-adamantyl]-3,6-dimethylheptan-3-yl]-3,5-dimethyl-4-oxatricyclo[4.3.1.13,8]undecane?
The canonical SMILES for 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-[6-[3-[1,1,1,3,3,3-hexafluoro-2-(2-fluorooxan-2-yl)oxypropan-2-yl]-1-adamantyl]-3,6-dimethylheptan-3-yl]-3,5-dimethyl-4-oxatricyclo[4.3.1.13,8]undecane is CCC(C)(CCC(C)(C)C12CC3CC(C1)CC(C(OC1(F)CCCCO1)(C(F)(F)F)C(F)(F)F)(C3)C2)C12CC3CC(C1)C(C)(C(F)(F)C(F)(F)C(F)(F)F)OC(C)(C3)C2.
What is the InChIKey of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-[6-[3-[1,1,1,3,3,3-hexafluoro-2-(2-fluorooxan-2-yl)oxypropan-2-yl]-1-adamantyl]-3,6-dimethylheptan-3-yl]-3,5-dimethyl-4-oxatricyclo[4.3.1.13,8]undecane?
The InChIKey is KUXLCHBCFZTKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58F14O3/c1-7-30(4,34-19-27-15-28(22-34)32(6,58-31(5,16-27)23-34)38(44,45)39(46,47)42(54,55)56)12-11-29(2,3)33-17-25-14-26(18-33)21-35(20-25,24-33)37(40(48,49)50,41(51,52)53)59-36(43)10-8-9-13-57-36/h25-28H,7-24H2,1-6H3.
What are the key properties of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-[6-[3-[1,1,1,3,3,3-hexafluoro-2-(2-fluorooxan-2-yl)oxypropan-2-yl]-1-adamantyl]-3,6-dimethylheptan-3-yl]-3,5-dimethyl-4-oxatricyclo[4.3.1.13,8]undecane?
5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-[6-[3-[1,1,1,3,3,3-hexafluoro-2-(2-fluorooxan-2-yl)oxypropan-2-yl]-1-adamantyl]-3,6-dimethylheptan-3-yl]-3,5-dimethyl-4-oxatricyclo[4.3.1.13,8]undecane has a molecular weight of 876.89 g/mol, XLogP of 14.08, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-[6-[3-[1,1,1,3,3,3-hexafluoro-2-(2-fluorooxan-2-yl)oxypropan-2-yl]-1-adamantyl]-3,6-dimethylheptan-3-yl]-3,5-dimethyl-4-oxatricyclo[4.3.1.13,8]undecane is sourced from PubChem (CID 23405549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).