1,1,1,3,3,3-hexafluoropropan-2-yl 5-methyl-5-(2-methylbutanoyloxy)hexanoate

C15H22F6O4 — CID 58005005

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 5-methyl-5-(2-methylbutanoyloxy)hexanoate
SMILESCCC(C)C(=O)OC(C)(C)CCCC(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H22F6O4/c1-5-9(2)11(23)25-13(3,4)8-6-7-10(22)24-12(14(16,17)18)15(19,20)21/h9,12H,5-8H2,1-4H3
InChIKeyPWRYIADVWPUEFQ-UHFFFAOYSA-N
MW380.33 g/mol
LogP4.56
Rot. Bonds8

About 1,1,1,3,3,3-hexafluoropropan-2-yl 5-methyl-5-(2-methylbutanoyloxy)hexanoate

1,1,1,3,3,3-hexafluoropropan-2-yl 5-methyl-5-(2-methylbutanoyloxy)hexanoate (PubChem CID 58005005) has the molecular formula C15H22F6O4 and a molecular weight of 380.33 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-methyl-5-(2-methylbutanoyloxy)hexanoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-methyl-5-(2-methylbutanoyloxy)hexanoate
PubChem CID58005005
Molecular FormulaC15H22F6O4
Molecular Weight380.33 g/mol
Exact Mass380.14
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-methyl-5-(2-methylbutanoyloxy)hexanoate
SMILESCCC(C)C(=O)OC(C)(C)CCCC(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H22F6O4/c1-5-9(2)11(23)25-13(3,4)8-6-7-10(22)24-12(14(16,17)18)15(19,20)21/h9,12H,5-8H2,1-4H3
InChIKeyPWRYIADVWPUEFQ-UHFFFAOYSA-N
XLogP4.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

12-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(1,1,1-trifluoropropan-2-yl) dodecanedioate
CID 157102228
[2-methyl-1-(2,2,2-trifluoroethylamino)propan-2-yl] 2-methylbutanoate
CID 157260308
2,4-dimethylpentan-2-yl 2-methylbutanoate
CID 121443885
[1-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]cyclopentyl] 2,2-dimethylbutanoate;[1-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]cyclopentyl] 2-methylbutanoate;[1-[4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butyl]cyclopentyl] 2,2-dimethylbutanoate;[1-[4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butyl]cyclopentyl] 2-methylbutanoate
CID 158651074
methyl 2-methylbutanoate;1,1,1-trifluoroethane
CID 91439197
1-O-(4,4-dimethylhexanoyloxymethyl) 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) propanedioate
CID 89030920
1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylbutanoate
CID 153303704
1,1,2,2,3,3-hexafluorobutyl 2-methylbutanoate
CID 129082618
2-methylpentan-2-yl 2-methylhexanoate
CID 174502235
1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-ethylhexanoate
CID 125478870
[1-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]cyclopentyl] 2,2-dimethylbutanoate;[1-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]cyclopentyl] 2-methylbutanoate;[1-[4-oxo-4-(2,2,2-trifluoroethoxy)butyl]cyclopentyl] 2,2-dimethylbutanoate;[1-[4-oxo-4-(2,2,2-trifluoroethoxy)butyl]cyclopentyl] 2-methylbutanoate
CID 157314608
[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl] 2-methylbutanoate;rubidium(1+)
CID 59360543

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-methyl-5-(2-methylbutanoyloxy)hexanoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-methyl-5-(2-methylbutanoyloxy)hexanoate (CID 58005005) is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-methyl-5-(2-methylbutanoyloxy)hexanoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-methyl-5-(2-methylbutanoyloxy)hexanoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-methyl-5-(2-methylbutanoyloxy)hexanoate is CCC(C)C(=O)OC(C)(C)CCCC(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-methyl-5-(2-methylbutanoyloxy)hexanoate?
The InChIKey is PWRYIADVWPUEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F6O4/c1-5-9(2)11(23)25-13(3,4)8-6-7-10(22)24-12(14(16,17)18)15(19,20)21/h9,12H,5-8H2,1-4H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-methyl-5-(2-methylbutanoyloxy)hexanoate?
1,1,1,3,3,3-hexafluoropropan-2-yl 5-methyl-5-(2-methylbutanoyloxy)hexanoate has a molecular weight of 380.33 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-methyl-5-(2-methylbutanoyloxy)hexanoate is sourced from PubChem (CID 58005005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).