[4,4,5,5,6,6,7,7,8,8-decafluoro-3-(trifluoromethyl)octyl] 2,2-dimethylbutanoate;3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]sulfanyl-2-methylpropanoic acid

C30H43F13O9S — CID 123157562

IUPAC[4,4,5,5,6,6,7,7,8,8-decafluoro-3-(trifluoromethyl)octyl] 2,2-dimethylbutanoate;3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
SMILESCCC(C)(C)C(=O)OCC(O)COC(=O)CSCC(C)C(=O)O.CCC(C)(C)C(=O)OCCC(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H17F13O2.C15H26O7S/c1-4-10(2,3)9(29)30-6-5-7(13(22,23)24)11(18,19)14(25,26)15(27,28)12(20,21)8(16)17;1-5-15(3,4)14(20)22-7-11(16)6-21-12(17)9-23-8-10(2)13(18)19/h7-8H,4-6H2,1-3H3;10-11,16H,5-9H2,1-4H3,(H,18,19)
InChIKeyAKTGPAJNJVAYCI-UHFFFAOYSA-N
MW826.71 g/mol
LogP7.66
Rot. Bonds21

About [4,4,5,5,6,6,7,7,8,8-decafluoro-3-(trifluoromethyl)octyl] 2,2-dimethylbutanoate;3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]sulfanyl-2-methylpropanoic acid

[4,4,5,5,6,6,7,7,8,8-decafluoro-3-(trifluoromethyl)octyl] 2,2-dimethylbutanoate;3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]sulfanyl-2-methylpropanoic acid (PubChem CID 123157562) has the molecular formula C30H43F13O9S and a molecular weight of 826.71 g/mol. Its IUPAC name is [4,4,5,5,6,6,7,7,8,8-decafluoro-3-(trifluoromethyl)octyl] 2,2-dimethylbutanoate;3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name[4,4,5,5,6,6,7,7,8,8-decafluoro-3-(trifluoromethyl)octyl] 2,2-dimethylbutanoate;3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
PubChem CID123157562
Molecular FormulaC30H43F13O9S
Molecular Weight826.71 g/mol
Exact Mass826.24
IUPAC Name[4,4,5,5,6,6,7,7,8,8-decafluoro-3-(trifluoromethyl)octyl] 2,2-dimethylbutanoate;3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
SMILESCCC(C)(C)C(=O)OCC(O)COC(=O)CSCC(C)C(=O)O.CCC(C)(C)C(=O)OCCC(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H17F13O2.C15H26O7S/c1-4-10(2,3)9(29)30-6-5-7(13(22,23)24)11(18,19)14(25,26)15(27,28)12(20,21)8(16)17;1-5-15(3,4)14(20)22-7-11(16)6-21-12(17)9-23-8-10(2)13(18)19/h7-8H,4-6H2,1-3H3;10-11,16H,5-9H2,1-4H3,(H,18,19)
InChIKeyAKTGPAJNJVAYCI-UHFFFAOYSA-N
XLogP7.66
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.71
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4,4,5,5,6,6,7,7,8,8-decafluoro-3-(trifluoromethyl)octyl] 2,2-dimethylbutanoate;3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]sulfanyl-2-methylpropanoic acid with MolForge

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Related Compounds

1-O-[4,4,5,5,6,6-hexafluoro-3-(trifluoromethyl)hexyl] 5-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 57857918
1-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-[4,4,5,5,6,6,7,7,8,8,9,9,10,10-tetradecafluoro-3-(trifluoromethyl)decyl] 4-ethyl-2,2,4-trimethylpentanedioate
CID 57857921
1-O-(3,3,4,4,5,5,5-heptafluoropentyl) 5-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 58445548
1-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 58445549
1-O-[4,4,5,5,6,6,7,7,8,8-decafluoro-3-(trifluoromethyl)octyl] 5-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 89397505
1-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-[4,4,5,5,6,6,7,7,8,8,9,9,10,10-tetradecafluoro-3-(trifluoromethyl)decyl] 4-ethyl-2,2,4-trimethylpentanedioate;molecular fluorine
CID 90706361
[4,4,5,5,6,6,7,7,8,8-Decafluoro-3-(trifluoromethyl)octyl] 2,2-dimethylbutanoate;3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]sulfanyl-2-methylpropanoic acid;molecular fluorine
CID 90715642
1-O-[4,4,5,5,6,6,7,7,8,8-decafluoro-3-(trifluoromethyl)octyl] 5-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;molecular fluorine
CID 91416170
1-O-[4,4,5,5,6,6-hexafluoro-3-(trifluoromethyl)hexyl] 5-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;molecular fluorine
CID 91487338
1-O-[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2,2-dimethylpentanedioate
CID 140957939
Boranuide;[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 2,2-dimethylbutanoate;methane;molecular fluorine;[4,4,5,5,6,6,7,7-octafluoro-3-(trifluoromethyl)heptyl] 2-methylbutanoate
CID 158812682
3-[2-[3-(2,2-Dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]sulfanyl-2-methylpropanoic acid;3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl 2,2-dimethylbutanoate
CID 159520766

Frequently Asked Questions

What is the IUPAC name of [4,4,5,5,6,6,7,7,8,8-decafluoro-3-(trifluoromethyl)octyl] 2,2-dimethylbutanoate;3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of [4,4,5,5,6,6,7,7,8,8-decafluoro-3-(trifluoromethyl)octyl] 2,2-dimethylbutanoate;3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]sulfanyl-2-methylpropanoic acid (CID 123157562) is [4,4,5,5,6,6,7,7,8,8-decafluoro-3-(trifluoromethyl)octyl] 2,2-dimethylbutanoate;3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for [4,4,5,5,6,6,7,7,8,8-decafluoro-3-(trifluoromethyl)octyl] 2,2-dimethylbutanoate;3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for [4,4,5,5,6,6,7,7,8,8-decafluoro-3-(trifluoromethyl)octyl] 2,2-dimethylbutanoate;3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]sulfanyl-2-methylpropanoic acid is CCC(C)(C)C(=O)OCC(O)COC(=O)CSCC(C)C(=O)O.CCC(C)(C)C(=O)OCCC(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of [4,4,5,5,6,6,7,7,8,8-decafluoro-3-(trifluoromethyl)octyl] 2,2-dimethylbutanoate;3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is AKTGPAJNJVAYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F13O2.C15H26O7S/c1-4-10(2,3)9(29)30-6-5-7(13(22,23)24)11(18,19)14(25,26)15(27,28)12(20,21)8(16)17;1-5-15(3,4)14(20)22-7-11(16)6-21-12(17)9-23-8-10(2)13(18)19/h7-8H,4-6H2,1-3H3;10-11,16H,5-9H2,1-4H3,(H,18,19).
What are the key properties of [4,4,5,5,6,6,7,7,8,8-decafluoro-3-(trifluoromethyl)octyl] 2,2-dimethylbutanoate;3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
[4,4,5,5,6,6,7,7,8,8-decafluoro-3-(trifluoromethyl)octyl] 2,2-dimethylbutanoate;3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 826.71 g/mol, XLogP of 7.66, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,5,5,6,6,7,7,8,8-decafluoro-3-(trifluoromethyl)octyl] 2,2-dimethylbutanoate;3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 123157562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).