(2-propyl-2-bicyclo[2.2.1]heptanyl) 6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,2-dimethyloctanoate

C29H40F6O3 — CID 58734380

IUPAC(2-propyl-2-bicyclo[2.2.1]heptanyl) 6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,2-dimethyloctanoate
SMILESCCCC1(OC(=O)C(C)(C)CCCC(CC)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CC2CCC1C2
InChIInChI=1S/C29H40F6O3/c1-5-15-26(18-19-9-12-23(26)17-19)38-24(36)25(3,4)16-7-8-20(6-2)21-10-13-22(14-11-21)27(37,28(30,31)32)29(33,34)35/h10-11,13-14,19-20,23,37H,5-9,12,15-18H2,1-4H3
InChIKeyJXQUPYFFVHGZOI-UHFFFAOYSA-N
MW550.62 g/mol
LogP8.59
Rot. Bonds11

About (2-propyl-2-bicyclo[2.2.1]heptanyl) 6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,2-dimethyloctanoate

(2-propyl-2-bicyclo[2.2.1]heptanyl) 6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,2-dimethyloctanoate (PubChem CID 58734380) has the molecular formula C29H40F6O3 and a molecular weight of 550.62 g/mol. Its IUPAC name is (2-propyl-2-bicyclo[2.2.1]heptanyl) 6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,2-dimethyloctanoate.

Molecular Properties

Compound Name(2-propyl-2-bicyclo[2.2.1]heptanyl) 6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,2-dimethyloctanoate
PubChem CID58734380
Molecular FormulaC29H40F6O3
Molecular Weight550.62 g/mol
Exact Mass550.29
IUPAC Name(2-propyl-2-bicyclo[2.2.1]heptanyl) 6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,2-dimethyloctanoate
SMILESCCCC1(OC(=O)C(C)(C)CCCC(CC)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CC2CCC1C2
InChIInChI=1S/C29H40F6O3/c1-5-15-26(18-19-9-12-23(26)17-19)38-24(36)25(3,4)16-7-8-20(6-2)21-10-13-22(14-11-21)27(37,28(30,31)32)29(33,34)35/h10-11,13-14,19-20,23,37H,5-9,12,15-18H2,1-4H3
InChIKeyJXQUPYFFVHGZOI-UHFFFAOYSA-N
XLogP8.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.62
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 2-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]acetate
CID 59492529
US9518000, Example 64
CID 86302193
(1R,2R,4S)-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
CID 51041733
tert-butyl (2R,3S)-3-hydroxy-6-methyl-3-(2-methylprop-2-enyl)-2-(trifluoromethyl)-1H-indene-2-carboxylate
CID 102485623
Tert-butyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-2-(trifluoromethyl)butanoate
CID 20751089
Ditert-butyl 6-(1,1-difluoroethyl)-6-fluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-2,8-bis(trifluoromethyl)nonanedioate
CID 20823624
Tert-butyl 4-(1,1-difluoroethyl)-4-fluoro-6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]heptanoate
CID 20823625
7,7,7-Trifluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-6-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)heptanoic acid
CID 23520723
Tert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[5-methyl-9-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methyl]-2-(trifluoromethyl)pentanoate
CID 23520727
Tert-butyl 4-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]phenyl]-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)pentanoate
CID 23520731
Tert-butyl 2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(trifluoromethyl)pentanoate
CID 23520732
Tert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)pentanoate
CID 23520733

Frequently Asked Questions

What is the IUPAC name of (2-propyl-2-bicyclo[2.2.1]heptanyl) 6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,2-dimethyloctanoate?
The IUPAC name of (2-propyl-2-bicyclo[2.2.1]heptanyl) 6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,2-dimethyloctanoate (CID 58734380) is (2-propyl-2-bicyclo[2.2.1]heptanyl) 6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,2-dimethyloctanoate.
What is the SMILES notation for (2-propyl-2-bicyclo[2.2.1]heptanyl) 6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,2-dimethyloctanoate?
The canonical SMILES for (2-propyl-2-bicyclo[2.2.1]heptanyl) 6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,2-dimethyloctanoate is CCCC1(OC(=O)C(C)(C)CCCC(CC)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CC2CCC1C2.
What is the InChIKey of (2-propyl-2-bicyclo[2.2.1]heptanyl) 6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,2-dimethyloctanoate?
The InChIKey is JXQUPYFFVHGZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F6O3/c1-5-15-26(18-19-9-12-23(26)17-19)38-24(36)25(3,4)16-7-8-20(6-2)21-10-13-22(14-11-21)27(37,28(30,31)32)29(33,34)35/h10-11,13-14,19-20,23,37H,5-9,12,15-18H2,1-4H3.
What are the key properties of (2-propyl-2-bicyclo[2.2.1]heptanyl) 6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,2-dimethyloctanoate?
(2-propyl-2-bicyclo[2.2.1]heptanyl) 6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,2-dimethyloctanoate has a molecular weight of 550.62 g/mol, XLogP of 8.59, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propyl-2-bicyclo[2.2.1]heptanyl) 6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,2-dimethyloctanoate is sourced from PubChem (CID 58734380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).