[1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate

C26H42F6O4 — CID 89045555

IUPAC[1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate
SMILESCCC(C)(C)CC(C)(C(=O)OC1(C(C)C(=O)OC(C(F)(F)F)C(F)(F)F)CCCCC1)C(C)(C)CC
InChIInChI=1S/C26H42F6O4/c1-9-21(4,5)16-23(8,22(6,7)10-2)20(34)36-24(14-12-11-13-15-24)17(3)18(33)35-19(25(27,28)29)26(30,31)32/h17,19H,9-16H2,1-8H3
InChIKeyMQXRETCBPFAXIQ-UHFFFAOYSA-N
MW532.61 g/mol
LogP8.17
Rot. Bonds10

About [1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate

[1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate (PubChem CID 89045555) has the molecular formula C26H42F6O4 and a molecular weight of 532.61 g/mol. Its IUPAC name is [1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate.

Molecular Properties

Compound Name[1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate
PubChem CID89045555
Molecular FormulaC26H42F6O4
Molecular Weight532.61 g/mol
Exact Mass532.30
IUPAC Name[1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate
SMILESCCC(C)(C)CC(C)(C(=O)OC1(C(C)C(=O)OC(C(F)(F)F)C(F)(F)F)CCCCC1)C(C)(C)CC
InChIInChI=1S/C26H42F6O4/c1-9-21(4,5)16-23(8,22(6,7)10-2)20(34)36-24(14-12-11-13-15-24)17(3)18(33)35-19(25(27,28)29)26(30,31)32/h17,19H,9-16H2,1-8H3
InChIKeyMQXRETCBPFAXIQ-UHFFFAOYSA-N
XLogP8.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.61
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate with MolForge

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Related Compounds

[1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate
CID 89030597
[1-[1-oxo-1-(2,2,2-trifluoroethoxy)butan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate
CID 70850297
[5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-yl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate
CID 118450092
(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 21049876
(1-propan-2-ylcyclopentyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 118518723
[1-(3-methylbutan-2-yl)cyclopentyl] 2,2-dimethylbutanoate
CID 121368377
1-O-(1-ethylcyclooctyl) 5-O-(1,1,1-trifluoropropan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59002497
[1-[2-(2,2-difluoropropoxy)-2-oxoethyl]cyclopentyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate
CID 70850353
[1-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)cyclopentyl] 2,2-dimethylbutanoate
CID 161337095
(1-pentan-3-ylcyclopentyl) 2,2-dimethylbutanoate
CID 121368371
1-O-(2,2,3,3,3-pentafluoropropyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate
CID 88895102
1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-ethylhexanoate
CID 125478870

Frequently Asked Questions

What is the IUPAC name of [1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate?
The IUPAC name of [1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate (CID 89045555) is [1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate.
What is the SMILES notation for [1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate?
The canonical SMILES for [1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate is CCC(C)(C)CC(C)(C(=O)OC1(C(C)C(=O)OC(C(F)(F)F)C(F)(F)F)CCCCC1)C(C)(C)CC.
What is the InChIKey of [1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate?
The InChIKey is MQXRETCBPFAXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42F6O4/c1-9-21(4,5)16-23(8,22(6,7)10-2)20(34)36-24(14-12-11-13-15-24)17(3)18(33)35-19(25(27,28)29)26(30,31)32/h17,19H,9-16H2,1-8H3.
What are the key properties of [1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate?
[1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate has a molecular weight of 532.61 g/mol, XLogP of 8.17, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate is sourced from PubChem (CID 89045555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).