6-[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-2-(2,2-dimethylpropyl)-2,3,4,4,6,7-hexamethyloctanoic acid

C31H52F6O5 — CID 130177749

IUPAC6-[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-2-(2,2-dimethylpropyl)-2,3,4,4,6,7-hexamethyloctanoic acid
SMILESCC(C)C(C)(CC(C)(C)C(C)C(C)(CC(C)(C)C)C(=O)O)C(=O)OC(CC(O)(C(F)(F)F)C(F)(F)F)C1CCCCC1
InChIInChI=1S/C31H52F6O5/c1-19(2)27(9,18-26(7,8)20(3)28(10,23(38)39)17-25(4,5)6)24(40)42-22(21-14-12-11-13-15-21)16-29(41,30(32,33)34)31(35,36)37/h19-22,41H,11-18H2,1-10H3,(H,38,39)
InChIKeyLDVBSSOWJZFQHW-UHFFFAOYSA-N
MW618.74 g/mol
LogP8.97
Rot. Bonds12

About 6-[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-2-(2,2-dimethylpropyl)-2,3,4,4,6,7-hexamethyloctanoic acid

6-[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-2-(2,2-dimethylpropyl)-2,3,4,4,6,7-hexamethyloctanoic acid (PubChem CID 130177749) has the molecular formula C31H52F6O5 and a molecular weight of 618.74 g/mol. Its IUPAC name is 6-[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-2-(2,2-dimethylpropyl)-2,3,4,4,6,7-hexamethyloctanoic acid.

Molecular Properties

Compound Name6-[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-2-(2,2-dimethylpropyl)-2,3,4,4,6,7-hexamethyloctanoic acid
PubChem CID130177749
Molecular FormulaC31H52F6O5
Molecular Weight618.74 g/mol
Exact Mass618.37
IUPAC Name6-[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-2-(2,2-dimethylpropyl)-2,3,4,4,6,7-hexamethyloctanoic acid
SMILESCC(C)C(C)(CC(C)(C)C(C)C(C)(CC(C)(C)C)C(=O)O)C(=O)OC(CC(O)(C(F)(F)F)C(F)(F)F)C1CCCCC1
InChIInChI=1S/C31H52F6O5/c1-19(2)27(9,18-26(7,8)20(3)28(10,23(38)39)17-25(4,5)6)24(40)42-22(21-14-12-11-13-15-21)16-29(41,30(32,33)34)31(35,36)37/h19-22,41H,11-18H2,1-10H3,(H,38,39)
InChIKeyLDVBSSOWJZFQHW-UHFFFAOYSA-N
XLogP8.97
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.74
LogP ≤ 58.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-2-(2,2-dimethylpropyl)-2,3,4,4,6,7-hexamethyloctanoic acid with MolForge

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Related Compounds

[1-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,2,4-trimethylpentanoate
CID 121419618
[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 146882115
[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-iodobutanoate
CID 129168334
1-O-[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5-O-[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 4-ethyl-2,2,4-trimethylpentanedioate
CID 59002494
1-propan-2-yloxyethyl 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123702828
(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2-methylprop-2-enoate
CID 58445805
(E)-4-cyclohexyl-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-2-enoic acid
CID 87373484
4-[[(1S)-1-cyclohexylethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 81387719
4-[[(1R)-1-cycloheptylethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 81391001
[6,6,6-trifluoro-5-hydroxy-2-methyl-5-(trifluoromethyl)hexan-3-yl] 2,4-dimethyl-2-propan-2-ylpentanoate
CID 129203649
[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123796046
4-cyclohexyl-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-2-enoate
CID 154081678

Frequently Asked Questions

What is the IUPAC name of 6-[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-2-(2,2-dimethylpropyl)-2,3,4,4,6,7-hexamethyloctanoic acid?
The IUPAC name of 6-[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-2-(2,2-dimethylpropyl)-2,3,4,4,6,7-hexamethyloctanoic acid (CID 130177749) is 6-[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-2-(2,2-dimethylpropyl)-2,3,4,4,6,7-hexamethyloctanoic acid.
What is the SMILES notation for 6-[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-2-(2,2-dimethylpropyl)-2,3,4,4,6,7-hexamethyloctanoic acid?
The canonical SMILES for 6-[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-2-(2,2-dimethylpropyl)-2,3,4,4,6,7-hexamethyloctanoic acid is CC(C)C(C)(CC(C)(C)C(C)C(C)(CC(C)(C)C)C(=O)O)C(=O)OC(CC(O)(C(F)(F)F)C(F)(F)F)C1CCCCC1.
What is the InChIKey of 6-[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-2-(2,2-dimethylpropyl)-2,3,4,4,6,7-hexamethyloctanoic acid?
The InChIKey is LDVBSSOWJZFQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52F6O5/c1-19(2)27(9,18-26(7,8)20(3)28(10,23(38)39)17-25(4,5)6)24(40)42-22(21-14-12-11-13-15-21)16-29(41,30(32,33)34)31(35,36)37/h19-22,41H,11-18H2,1-10H3,(H,38,39).
What are the key properties of 6-[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-2-(2,2-dimethylpropyl)-2,3,4,4,6,7-hexamethyloctanoic acid?
6-[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-2-(2,2-dimethylpropyl)-2,3,4,4,6,7-hexamethyloctanoic acid has a molecular weight of 618.74 g/mol, XLogP of 8.97, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-2-(2,2-dimethylpropyl)-2,3,4,4,6,7-hexamethyloctanoic acid is sourced from PubChem (CID 130177749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).