6-O-[3-(2,2-dimethylbutanoyloxy)propyl] 1-O-methyl 2-methylhexanedioate;8,8,8-trifluoro-3,3-dimethyloctan-4-one

C27H47F3O7 — CID 160550362

IUPAC6-O-[3-(2,2-dimethylbutanoyloxy)propyl] 1-O-methyl 2-methylhexanedioate;8,8,8-trifluoro-3,3-dimethyloctan-4-one
SMILESCCC(C)(C)C(=O)CCCC(F)(F)F.CCC(C)(C)C(=O)OCCCOC(=O)CCCC(C)C(=O)OC
InChIInChI=1S/C17H30O6.C10H17F3O/c1-6-17(3,4)16(20)23-12-8-11-22-14(18)10-7-9-13(2)15(19)21-5;1-4-9(2,3)8(14)6-5-7-10(11,12)13/h13H,6-12H2,1-5H3;4-7H2,1-3H3
InChIKeyQXZFYCQFXBVMGO-UHFFFAOYSA-N
MW540.66 g/mol
LogP6.60
Rot. Bonds16

About 6-O-[3-(2,2-dimethylbutanoyloxy)propyl] 1-O-methyl 2-methylhexanedioate;8,8,8-trifluoro-3,3-dimethyloctan-4-one

6-O-[3-(2,2-dimethylbutanoyloxy)propyl] 1-O-methyl 2-methylhexanedioate;8,8,8-trifluoro-3,3-dimethyloctan-4-one (PubChem CID 160550362) has the molecular formula C27H47F3O7 and a molecular weight of 540.66 g/mol. Its IUPAC name is 6-O-[3-(2,2-dimethylbutanoyloxy)propyl] 1-O-methyl 2-methylhexanedioate;8,8,8-trifluoro-3,3-dimethyloctan-4-one.

Molecular Properties

Compound Name6-O-[3-(2,2-dimethylbutanoyloxy)propyl] 1-O-methyl 2-methylhexanedioate;8,8,8-trifluoro-3,3-dimethyloctan-4-one
PubChem CID160550362
Molecular FormulaC27H47F3O7
Molecular Weight540.66 g/mol
Exact Mass540.33
IUPAC Name6-O-[3-(2,2-dimethylbutanoyloxy)propyl] 1-O-methyl 2-methylhexanedioate;8,8,8-trifluoro-3,3-dimethyloctan-4-one
SMILESCCC(C)(C)C(=O)CCCC(F)(F)F.CCC(C)(C)C(=O)OCCCOC(=O)CCCC(C)C(=O)OC
InChIInChI=1S/C17H30O6.C10H17F3O/c1-6-17(3,4)16(20)23-12-8-11-22-14(18)10-7-9-13(2)15(19)21-5;1-4-9(2,3)8(14)6-5-7-10(11,12)13/h13H,6-12H2,1-5H3;4-7H2,1-3H3
InChIKeyQXZFYCQFXBVMGO-UHFFFAOYSA-N
XLogP6.60
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate;4-O-[2-(2-methylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate
CID 123520350
1-O-(5,5-dimethyl-4-oxoheptyl) 3-O,5-O,7-O,9-O,11-O,13-O,15-O,17-O,19-O,21-O,23-O,25-O,27-O,29-O,31-O,33-O,35-O,37-O,39-O,41-O,43-O,45-O,47-O,49-O,51-O,53-O,55-O,57-O,59-O,61-O,63-O,65-O,67-O,69-O,71-O,73-O,75-O,77-O,79-O,81-O,83-O,85-O,87-O,89-O,91-O,93-O,95-O,97-O,99-O,101-O-pentacontamethyl 1,1-dimethyltrihectane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101-henpentacontacarboxylate
CID 58195578
2-(5-aminopentanoyloxy)ethyl 2,2-dimethylbutanoate
CID 89221864
4-[4-(2,2-dimethylbutanoyloxy)butoxy]-4-oxobutanoic acid
CID 58715917
[2,2-difluoro-1-oxo-1-(5,5,5-trifluoropentoxy)pentan-3-yl] 2,2-dimethylbutanoate
CID 118257807
[6-[2-(2,2-dimethylbutanoyloxy)ethoxy]-6-oxohexyl] 6-hydroxyhexanoate
CID 165092850
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
[4-(6-methylsulfanylhexoxy)-4-oxobutyl] 2,2-dimethylbutanoate
CID 161217773
1-O-[4-(2,2-dimethylbutanoyloxy)butyl] 5-O-propan-2-yl 3,3-difluoropentanedioate;methane
CID 161331937
4,4,4-trifluorobutyl 4,4,4-trifluorobutanoate
CID 45075684
CID 59853365
CID 59853365
[4,4,4-trifluoro-3-(trifluoromethyl)butyl] 2,2-dimethylbutanoate
CID 89179373

Frequently Asked Questions

What is the IUPAC name of 6-O-[3-(2,2-dimethylbutanoyloxy)propyl] 1-O-methyl 2-methylhexanedioate;8,8,8-trifluoro-3,3-dimethyloctan-4-one?
The IUPAC name of 6-O-[3-(2,2-dimethylbutanoyloxy)propyl] 1-O-methyl 2-methylhexanedioate;8,8,8-trifluoro-3,3-dimethyloctan-4-one (CID 160550362) is 6-O-[3-(2,2-dimethylbutanoyloxy)propyl] 1-O-methyl 2-methylhexanedioate;8,8,8-trifluoro-3,3-dimethyloctan-4-one.
What is the SMILES notation for 6-O-[3-(2,2-dimethylbutanoyloxy)propyl] 1-O-methyl 2-methylhexanedioate;8,8,8-trifluoro-3,3-dimethyloctan-4-one?
The canonical SMILES for 6-O-[3-(2,2-dimethylbutanoyloxy)propyl] 1-O-methyl 2-methylhexanedioate;8,8,8-trifluoro-3,3-dimethyloctan-4-one is CCC(C)(C)C(=O)CCCC(F)(F)F.CCC(C)(C)C(=O)OCCCOC(=O)CCCC(C)C(=O)OC.
What is the InChIKey of 6-O-[3-(2,2-dimethylbutanoyloxy)propyl] 1-O-methyl 2-methylhexanedioate;8,8,8-trifluoro-3,3-dimethyloctan-4-one?
The InChIKey is QXZFYCQFXBVMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O6.C10H17F3O/c1-6-17(3,4)16(20)23-12-8-11-22-14(18)10-7-9-13(2)15(19)21-5;1-4-9(2,3)8(14)6-5-7-10(11,12)13/h13H,6-12H2,1-5H3;4-7H2,1-3H3.
What are the key properties of 6-O-[3-(2,2-dimethylbutanoyloxy)propyl] 1-O-methyl 2-methylhexanedioate;8,8,8-trifluoro-3,3-dimethyloctan-4-one?
6-O-[3-(2,2-dimethylbutanoyloxy)propyl] 1-O-methyl 2-methylhexanedioate;8,8,8-trifluoro-3,3-dimethyloctan-4-one has a molecular weight of 540.66 g/mol, XLogP of 6.60, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-[3-(2,2-dimethylbutanoyloxy)propyl] 1-O-methyl 2-methylhexanedioate;8,8,8-trifluoro-3,3-dimethyloctan-4-one is sourced from PubChem (CID 160550362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).