(11-methyl-11-tetracyclo[5.3.1.03,9.05,9]undecanyl) 2-[1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate

C28H38F6O3 — CID 58722788

IUPAC(11-methyl-11-tetracyclo[5.3.1.03,9.05,9]undecanyl) 2-[1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate
SMILESCC(C)C1CC2CC(CC(OCC(=O)OC3(C)C4CC5CC6CC3CC56C4)(C(F)(F)F)C(F)(F)F)C1C2
InChIInChI=1S/C28H38F6O3/c1-14(2)21-5-15-4-16(22(21)6-15)10-26(27(29,30)31,28(32,33)34)36-13-23(35)37-24(3)19-8-17-7-18-9-20(24)12-25(17,18)11-19/h14-22H,4-13H2,1-3H3
InChIKeyOAMAUQLFEOVSKG-UHFFFAOYSA-N
MW536.60 g/mol
LogP7.33
Rot. Bonds7

About (11-methyl-11-tetracyclo[5.3.1.03,9.05,9]undecanyl) 2-[1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate

(11-methyl-11-tetracyclo[5.3.1.03,9.05,9]undecanyl) 2-[1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate (PubChem CID 58722788) has the molecular formula C28H38F6O3 and a molecular weight of 536.60 g/mol. Its IUPAC name is (11-methyl-11-tetracyclo[5.3.1.03,9.05,9]undecanyl) 2-[1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate.

Molecular Properties

Compound Name(11-methyl-11-tetracyclo[5.3.1.03,9.05,9]undecanyl) 2-[1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate
PubChem CID58722788
Molecular FormulaC28H38F6O3
Molecular Weight536.60 g/mol
Exact Mass536.27
IUPAC Name(11-methyl-11-tetracyclo[5.3.1.03,9.05,9]undecanyl) 2-[1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate
SMILESCC(C)C1CC2CC(CC(OCC(=O)OC3(C)C4CC5CC6CC3CC56C4)(C(F)(F)F)C(F)(F)F)C1C2
InChIInChI=1S/C28H38F6O3/c1-14(2)21-5-15-4-16(22(21)6-15)10-26(27(29,30)31,28(32,33)34)36-13-23(35)37-24(3)19-8-17-7-18-9-20(24)12-25(17,18)11-19/h14-22H,4-13H2,1-3H3
InChIKeyOAMAUQLFEOVSKG-UHFFFAOYSA-N
XLogP7.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.60
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (11-methyl-11-tetracyclo[5.3.1.03,9.05,9]undecanyl) 2-[1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate with MolForge

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Launch Full Analysis

Related Compounds

Tert-butyl 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate
CID 20771667
Tert-butyl 2-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate;2,3-dimethyl-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
CID 90886865
1,1,1,3,3,3-Hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-ol;methane;2-methylpropane;(11-methyl-11-tetracyclo[5.3.1.03,9.05,9]undecanyl) 2-[1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate
CID 161402790

Frequently Asked Questions

What is the IUPAC name of (11-methyl-11-tetracyclo[5.3.1.03,9.05,9]undecanyl) 2-[1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate?
The IUPAC name of (11-methyl-11-tetracyclo[5.3.1.03,9.05,9]undecanyl) 2-[1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate (CID 58722788) is (11-methyl-11-tetracyclo[5.3.1.03,9.05,9]undecanyl) 2-[1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate.
What is the SMILES notation for (11-methyl-11-tetracyclo[5.3.1.03,9.05,9]undecanyl) 2-[1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate?
The canonical SMILES for (11-methyl-11-tetracyclo[5.3.1.03,9.05,9]undecanyl) 2-[1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate is CC(C)C1CC2CC(CC(OCC(=O)OC3(C)C4CC5CC6CC3CC56C4)(C(F)(F)F)C(F)(F)F)C1C2.
What is the InChIKey of (11-methyl-11-tetracyclo[5.3.1.03,9.05,9]undecanyl) 2-[1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate?
The InChIKey is OAMAUQLFEOVSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F6O3/c1-14(2)21-5-15-4-16(22(21)6-15)10-26(27(29,30)31,28(32,33)34)36-13-23(35)37-24(3)19-8-17-7-18-9-20(24)12-25(17,18)11-19/h14-22H,4-13H2,1-3H3.
What are the key properties of (11-methyl-11-tetracyclo[5.3.1.03,9.05,9]undecanyl) 2-[1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate?
(11-methyl-11-tetracyclo[5.3.1.03,9.05,9]undecanyl) 2-[1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate has a molecular weight of 536.60 g/mol, XLogP of 7.33, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11-methyl-11-tetracyclo[5.3.1.03,9.05,9]undecanyl) 2-[1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate is sourced from PubChem (CID 58722788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).