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

C25H37F7O9S — CID 58445548

IUPAC1-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
SMILESCCC(C)(CC(C)(C)C(=O)OCC(O)COC(=O)CSCC(C)C(=O)OC)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H37F7O9S/c1-7-22(5,20(37)39-9-8-23(26,27)24(28,29)25(30,31)32)14-21(3,4)19(36)41-11-16(33)10-40-17(34)13-42-12-15(2)18(35)38-6/h15-16,33H,7-14H2,1-6H3
InChIKeyVKZNXMQPSPVVJS-UHFFFAOYSA-N
MW646.62 g/mol
LogP4.57
Rot. Bonds18

About 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

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 (PubChem CID 58445548) has the molecular formula C25H37F7O9S and a molecular weight of 646.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID58445548
Molecular FormulaC25H37F7O9S
Molecular Weight646.62 g/mol
Exact Mass646.20
IUPAC Name1-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
SMILESCCC(C)(CC(C)(C)C(=O)OCC(O)COC(=O)CSCC(C)C(=O)OC)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H37F7O9S/c1-7-22(5,20(37)39-9-8-23(26,27)24(28,29)25(30,31)32)14-21(3,4)19(36)41-11-16(33)10-40-17(34)13-42-12-15(2)18(35)38-6/h15-16,33H,7-14H2,1-6H3
InChIKeyVKZNXMQPSPVVJS-UHFFFAOYSA-N
XLogP4.57
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.62
LogP ≤ 54.57
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(CC(C)(C)C(=O)OCC(O)COC(=O)CSCC(C)C(=O)OC)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is VKZNXMQPSPVVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F7O9S/c1-7-22(5,20(37)39-9-8-23(26,27)24(28,29)25(30,31)32)14-21(3,4)19(36)41-11-16(33)10-40-17(34)13-42-12-15(2)18(35)38-6/h15-16,33H,7-14H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 646.62 g/mol, XLogP of 4.57, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58445548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).