1-O-[2-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylprop-1-en-2-ylperoxy]ethyl] 5-O-(3,3,4,4,5-pentafluoropentyl) 4-ethyl-2,2,4-trimethylpentanedioate;methane

C42H85F5O8S — CID 157073726

IUPAC1-O-[2-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylprop-1-en-2-ylperoxy]ethyl] 5-O-(3,3,4,4,5-pentafluoropentyl) 4-ethyl-2,2,4-trimethylpentanedioate;methane
SMILESC.C.C.C.C.C.C=C(CSCC(C)C(=O)OCCCCCCCCCCCC)OOCCOC(=O)C(C)(C)CC(C)(CC)C(=O)OCCC(F)(F)C(F)(F)CF
InChIInChI=1S/C36H61F5O8S.6CH4/c1-8-10-11-12-13-14-15-16-17-18-20-45-30(42)28(3)24-50-25-29(4)49-48-23-22-47-31(43)33(5,6)26-34(7,9-2)32(44)46-21-19-35(38,39)36(40,41)27-37;;;;;;/h28H,4,8-27H2,1-3,5-7H3;6*1H4
InChIKeyACSOIEUYLLWEBQ-UHFFFAOYSA-N
MW845.19 g/mol
LogP13.65
Rot. Bonds31

About 1-O-[2-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylprop-1-en-2-ylperoxy]ethyl] 5-O-(3,3,4,4,5-pentafluoropentyl) 4-ethyl-2,2,4-trimethylpentanedioate;methane

1-O-[2-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylprop-1-en-2-ylperoxy]ethyl] 5-O-(3,3,4,4,5-pentafluoropentyl) 4-ethyl-2,2,4-trimethylpentanedioate;methane (PubChem CID 157073726) has the molecular formula C42H85F5O8S and a molecular weight of 845.19 g/mol. Its IUPAC name is 1-O-[2-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylprop-1-en-2-ylperoxy]ethyl] 5-O-(3,3,4,4,5-pentafluoropentyl) 4-ethyl-2,2,4-trimethylpentanedioate;methane.

Molecular Properties

Compound Name1-O-[2-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylprop-1-en-2-ylperoxy]ethyl] 5-O-(3,3,4,4,5-pentafluoropentyl) 4-ethyl-2,2,4-trimethylpentanedioate;methane
PubChem CID157073726
Molecular FormulaC42H85F5O8S
Molecular Weight845.19 g/mol
Exact Mass844.59
IUPAC Name1-O-[2-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylprop-1-en-2-ylperoxy]ethyl] 5-O-(3,3,4,4,5-pentafluoropentyl) 4-ethyl-2,2,4-trimethylpentanedioate;methane
SMILESC.C.C.C.C.C.C=C(CSCC(C)C(=O)OCCCCCCCCCCCC)OOCCOC(=O)C(C)(C)CC(C)(CC)C(=O)OCCC(F)(F)C(F)(F)CF
InChIInChI=1S/C36H61F5O8S.6CH4/c1-8-10-11-12-13-14-15-16-17-18-20-45-30(42)28(3)24-50-25-29(4)49-48-23-22-47-31(43)33(5,6)26-34(7,9-2)32(44)46-21-19-35(38,39)36(40,41)27-37;;;;;;/h28H,4,8-27H2,1-3,5-7H3;6*1H4
InChIKeyACSOIEUYLLWEBQ-UHFFFAOYSA-N
XLogP13.65
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds31
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.19
LogP ≤ 513.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-O-[2-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylprop-1-en-2-ylperoxy]ethyl] 5-O-(3,3,4,4,5-pentafluoropentyl) 4-ethyl-2,2,4-trimethylpentanedioate;methane with MolForge

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Related Compounds

1-O-[2-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylprop-1-en-2-ylperoxy]ethyl] 5-O-(3,3,4,4,5-pentafluoropentyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 22085374
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
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;methane
CID 161129690
dodecyl 2-ethyl-2,4-dimethylpentanoate;1-O-methyl 5-O-[2-(3-methylsulfanylprop-1-en-2-ylperoxy)ethyl] 2-ethyl-2,4-dimethylpentanedioate
CID 91479149
dodecyl 2-ethyl-2,4-dimethylpentanoate;methane;1-O-methyl 5-O-[2-(3-methylsulfanylprop-1-en-2-ylperoxy)ethyl] 2-ethyl-2,4-dimethylpentanedioate
CID 159061936

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylprop-1-en-2-ylperoxy]ethyl] 5-O-(3,3,4,4,5-pentafluoropentyl) 4-ethyl-2,2,4-trimethylpentanedioate;methane?
The IUPAC name of 1-O-[2-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylprop-1-en-2-ylperoxy]ethyl] 5-O-(3,3,4,4,5-pentafluoropentyl) 4-ethyl-2,2,4-trimethylpentanedioate;methane (CID 157073726) is 1-O-[2-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylprop-1-en-2-ylperoxy]ethyl] 5-O-(3,3,4,4,5-pentafluoropentyl) 4-ethyl-2,2,4-trimethylpentanedioate;methane.
What is the SMILES notation for 1-O-[2-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylprop-1-en-2-ylperoxy]ethyl] 5-O-(3,3,4,4,5-pentafluoropentyl) 4-ethyl-2,2,4-trimethylpentanedioate;methane?
The canonical SMILES for 1-O-[2-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylprop-1-en-2-ylperoxy]ethyl] 5-O-(3,3,4,4,5-pentafluoropentyl) 4-ethyl-2,2,4-trimethylpentanedioate;methane is C.C.C.C.C.C.C=C(CSCC(C)C(=O)OCCCCCCCCCCCC)OOCCOC(=O)C(C)(C)CC(C)(CC)C(=O)OCCC(F)(F)C(F)(F)CF.
What is the InChIKey of 1-O-[2-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylprop-1-en-2-ylperoxy]ethyl] 5-O-(3,3,4,4,5-pentafluoropentyl) 4-ethyl-2,2,4-trimethylpentanedioate;methane?
The InChIKey is ACSOIEUYLLWEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H61F5O8S.6CH4/c1-8-10-11-12-13-14-15-16-17-18-20-45-30(42)28(3)24-50-25-29(4)49-48-23-22-47-31(43)33(5,6)26-34(7,9-2)32(44)46-21-19-35(38,39)36(40,41)27-37;;;;;;/h28H,4,8-27H2,1-3,5-7H3;6*1H4.
What are the key properties of 1-O-[2-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylprop-1-en-2-ylperoxy]ethyl] 5-O-(3,3,4,4,5-pentafluoropentyl) 4-ethyl-2,2,4-trimethylpentanedioate;methane?
1-O-[2-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylprop-1-en-2-ylperoxy]ethyl] 5-O-(3,3,4,4,5-pentafluoropentyl) 4-ethyl-2,2,4-trimethylpentanedioate;methane has a molecular weight of 845.19 g/mol, XLogP of 13.65, 31 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylprop-1-en-2-ylperoxy]ethyl] 5-O-(3,3,4,4,5-pentafluoropentyl) 4-ethyl-2,2,4-trimethylpentanedioate;methane is sourced from PubChem (CID 157073726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).