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

C29H39F13O9S — CID 89397505

IUPAC1-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
SMILESCCC(C)(CC(C)(C)C(=O)OCC(O)COC(=O)CSCC(C)C(=O)OC)C(=O)OCCC(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C29H39F13O9S/c1-7-24(5,14-23(3,4)21(46)51-11-16(43)10-50-18(44)13-52-12-15(2)19(45)48-6)22(47)49-9-8-17(27(36,37)38)25(32,33)28(39,40)29(41,42)26(34,35)20(30)31/h15-17,20,43H,7-14H2,1-6H3
InChIKeyJHKBDGUXVAIFKL-UHFFFAOYSA-N
MW810.66 g/mol
LogP6.73
Rot. Bonds22

About 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

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 (PubChem CID 89397505) has the molecular formula C29H39F13O9S and a molecular weight of 810.66 g/mol. Its IUPAC name is 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 Properties

Compound Name1-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
PubChem CID89397505
Molecular FormulaC29H39F13O9S
Molecular Weight810.66 g/mol
Exact Mass810.21
IUPAC Name1-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
SMILESCCC(C)(CC(C)(C)C(=O)OCC(O)COC(=O)CSCC(C)C(=O)OC)C(=O)OCCC(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C29H39F13O9S/c1-7-24(5,14-23(3,4)21(46)51-11-16(43)10-50-18(44)13-52-12-15(2)19(45)48-6)22(47)49-9-8-17(27(36,37)38)25(32,33)28(39,40)29(41,42)26(34,35)20(30)31/h15-17,20,43H,7-14H2,1-6H3
InChIKeyJHKBDGUXVAIFKL-UHFFFAOYSA-N
XLogP6.73
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.66
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(CC(C)(C)C(=O)OCC(O)COC(=O)CSCC(C)C(=O)OC)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 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?
The InChIKey is JHKBDGUXVAIFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F13O9S/c1-7-24(5,14-23(3,4)21(46)51-11-16(43)10-50-18(44)13-52-12-15(2)19(45)48-6)22(47)49-9-8-17(27(36,37)38)25(32,33)28(39,40)29(41,42)26(34,35)20(30)31/h15-17,20,43H,7-14H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 810.66 g/mol, XLogP of 6.73, 22 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89397505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).