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

C30H41F15O9S — CID 159520766

About 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

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 (PubChem CID 159520766) has the molecular formula C30H41F15O9S and a molecular weight of 862.69 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159520766
• Molecular Formula: C30H41F15O9S
• Molecular Weight: 862.69 g/mol
• Exact Mass: 862.22
• IUPAC Name: 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
• SMILES: CCC(C)(C)C(=O)OCC(O)COC(=O)CSCC(C)C(=O)O.CCC(C)(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C15H15F15O2.C15H26O7S/c1-4-8(2,3)7(31)32-6-5-9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30;1-5-15(3,4)14(20)22-7-11(16)6-21-12(17)9-23-8-10(2)13(18)19/h4-6H2,1-3H3;10-11,16H,5-9H2,1-4H3,(H,18,19)
• InChIKey: MBTOGZPYWPRUQM-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 136.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.69
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCC(C)(C)C(=O)OCC(O)COC(=O)CSCC(C)C(=O)O.CCC(C)(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 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?

The InChIKey is MBTOGZPYWPRUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F15O2.C15H26O7S/c1-4-8(2,3)7(31)32-6-5-9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30;1-5-15(3,4)14(20)22-7-11(16)6-21-12(17)9-23-8-10(2)13(18)19/h4-6H2,1-3H3;10-11,16H,5-9H2,1-4H3,(H,18,19).

What are the key properties of 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?

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 has a molecular weight of 862.69 g/mol, XLogP of 8.05, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159520766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).