[6,6,6-trifluoro-5-hydroxy-2-methyl-5-(trifluoromethyl)hexan-3-yl] 2,4-dimethyl-2-propan-2-ylpentanoate

C18H30F6O3 — CID 129203649

IUPAC[6,6,6-trifluoro-5-hydroxy-2-methyl-5-(trifluoromethyl)hexan-3-yl] 2,4-dimethyl-2-propan-2-ylpentanoate
SMILESCC(C)CC(C)(C(=O)OC(CC(O)(C(F)(F)F)C(F)(F)F)C(C)C)C(C)C
InChIInChI=1S/C18H30F6O3/c1-10(2)8-15(7,12(5)6)14(25)27-13(11(3)4)9-16(26,17(19,20)21)18(22,23)24/h10-13,26H,8-9H2,1-7H3
InChIKeyZHCFNVVKJCZVDO-UHFFFAOYSA-N
MW408.42 g/mol
LogP5.51
Rot. Bonds8

About [6,6,6-trifluoro-5-hydroxy-2-methyl-5-(trifluoromethyl)hexan-3-yl] 2,4-dimethyl-2-propan-2-ylpentanoate

[6,6,6-trifluoro-5-hydroxy-2-methyl-5-(trifluoromethyl)hexan-3-yl] 2,4-dimethyl-2-propan-2-ylpentanoate (PubChem CID 129203649) has the molecular formula C18H30F6O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is [6,6,6-trifluoro-5-hydroxy-2-methyl-5-(trifluoromethyl)hexan-3-yl] 2,4-dimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name[6,6,6-trifluoro-5-hydroxy-2-methyl-5-(trifluoromethyl)hexan-3-yl] 2,4-dimethyl-2-propan-2-ylpentanoate
PubChem CID129203649
Molecular FormulaC18H30F6O3
Molecular Weight408.42 g/mol
Exact Mass408.21
IUPAC Name[6,6,6-trifluoro-5-hydroxy-2-methyl-5-(trifluoromethyl)hexan-3-yl] 2,4-dimethyl-2-propan-2-ylpentanoate
SMILESCC(C)CC(C)(C(=O)OC(CC(O)(C(F)(F)F)C(F)(F)F)C(C)C)C(C)C
InChIInChI=1S/C18H30F6O3/c1-10(2)8-15(7,12(5)6)14(25)27-13(11(3)4)9-16(26,17(19,20)21)18(22,23)24/h10-13,26H,8-9H2,1-7H3
InChIKeyZHCFNVVKJCZVDO-UHFFFAOYSA-N
XLogP5.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.42
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 139315383
2,2,3,3,4,4,4-heptafluorobutyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 88580459
2,3-dimethylbutan-2-yl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 90329075
[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,2-dimethylpropanoate
CID 118517370
CID 89383756
CID 89383756
[1,1,1-trifluoro-2-hydroxy-5,6-dimethyl-2-(trifluoromethyl)heptan-4-yl] 2-methylprop-2-enoate
CID 118200750
[1-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,2,4-trimethylpentanoate
CID 121419618
[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-butan-2-yl-2,4,4-trimethylhexanoate
CID 166810528
methyl 4-methyl-2-propan-2-yl-2-(trifluoromethyl)pentanoate
CID 90268343
[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
2-[4-[(2S)-2,4-dimethyl-2-propan-2-ylpentanoyl]oxybutoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 163802492
(2S)-2,4-dimethyl-2-propan-2-ylpentanamide
CID 89006805

Frequently Asked Questions

What is the IUPAC name of [6,6,6-trifluoro-5-hydroxy-2-methyl-5-(trifluoromethyl)hexan-3-yl] 2,4-dimethyl-2-propan-2-ylpentanoate?
The IUPAC name of [6,6,6-trifluoro-5-hydroxy-2-methyl-5-(trifluoromethyl)hexan-3-yl] 2,4-dimethyl-2-propan-2-ylpentanoate (CID 129203649) is [6,6,6-trifluoro-5-hydroxy-2-methyl-5-(trifluoromethyl)hexan-3-yl] 2,4-dimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for [6,6,6-trifluoro-5-hydroxy-2-methyl-5-(trifluoromethyl)hexan-3-yl] 2,4-dimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for [6,6,6-trifluoro-5-hydroxy-2-methyl-5-(trifluoromethyl)hexan-3-yl] 2,4-dimethyl-2-propan-2-ylpentanoate is CC(C)CC(C)(C(=O)OC(CC(O)(C(F)(F)F)C(F)(F)F)C(C)C)C(C)C.
What is the InChIKey of [6,6,6-trifluoro-5-hydroxy-2-methyl-5-(trifluoromethyl)hexan-3-yl] 2,4-dimethyl-2-propan-2-ylpentanoate?
The InChIKey is ZHCFNVVKJCZVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F6O3/c1-10(2)8-15(7,12(5)6)14(25)27-13(11(3)4)9-16(26,17(19,20)21)18(22,23)24/h10-13,26H,8-9H2,1-7H3.
What are the key properties of [6,6,6-trifluoro-5-hydroxy-2-methyl-5-(trifluoromethyl)hexan-3-yl] 2,4-dimethyl-2-propan-2-ylpentanoate?
[6,6,6-trifluoro-5-hydroxy-2-methyl-5-(trifluoromethyl)hexan-3-yl] 2,4-dimethyl-2-propan-2-ylpentanoate has a molecular weight of 408.42 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6,6,6-trifluoro-5-hydroxy-2-methyl-5-(trifluoromethyl)hexan-3-yl] 2,4-dimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 129203649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).