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

C45H102O8S — CID 159061936

IUPACdodecyl 2-ethyl-2,4-dimethylpentanoate;methane;1-O-methyl 5-O-[2-(3-methylsulfanylprop-1-en-2-ylperoxy)ethyl] 2-ethyl-2,4-dimethylpentanedioate
SMILESC.C.C.C.C.C.C.C.C=C(CSC)OOCCOC(=O)C(C)CC(C)(CC)C(=O)OC.CCCCCCCCCCCCOC(=O)C(C)(CC)CC(C)C
InChIInChI=1S/C21H42O2.C16H28O6S.8CH4/c1-6-8-9-10-11-12-13-14-15-16-17-23-20(22)21(5,7-2)18-19(3)4;1-7-16(4,15(18)19-5)10-12(2)14(17)20-8-9-21-22-13(3)11-23-6;;;;;;;;/h19H,6-18H2,1-5H3;12H,3,7-11H2,1-2,4-6H3;8*1H4
InChIKeyJYOTVHIXJDCGFK-UHFFFAOYSA-N
MW803.37 g/mol
LogP14.97
Rot. Bonds27

About 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

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 (PubChem CID 159061936) has the molecular formula C45H102O8S and a molecular weight of 803.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedodecyl 2-ethyl-2,4-dimethylpentanoate;methane;1-O-methyl 5-O-[2-(3-methylsulfanylprop-1-en-2-ylperoxy)ethyl] 2-ethyl-2,4-dimethylpentanedioate
PubChem CID159061936
Molecular FormulaC45H102O8S
Molecular Weight803.37 g/mol
Exact Mass802.73
IUPAC Namedodecyl 2-ethyl-2,4-dimethylpentanoate;methane;1-O-methyl 5-O-[2-(3-methylsulfanylprop-1-en-2-ylperoxy)ethyl] 2-ethyl-2,4-dimethylpentanedioate
SMILESC.C.C.C.C.C.C.C.C=C(CSC)OOCCOC(=O)C(C)CC(C)(CC)C(=O)OC.CCCCCCCCCCCCOC(=O)C(C)(CC)CC(C)C
InChIInChI=1S/C21H42O2.C16H28O6S.8CH4/c1-6-8-9-10-11-12-13-14-15-16-17-23-20(22)21(5,7-2)18-19(3)4;1-7-16(4,15(18)19-5)10-12(2)14(17)20-8-9-21-22-13(3)11-23-6;;;;;;;;/h19H,6-18H2,1-5H3;12H,3,7-11H2,1-2,4-6H3;8*1H4
InChIKeyJYOTVHIXJDCGFK-UHFFFAOYSA-N
XLogP14.97
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.37
LogP ≤ 514.97
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': 'peroxide', 'substructure': 'N/A'}

Analyze 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 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-[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
1-O-methyl 5-O-[2-(3-methylsulfanylprop-1-en-2-ylperoxy)ethyl] 2-ethyl-2,4-dimethylpentanedioate
CID 20693487
5-O-[2-[5-[2-(2-methylprop-2-enylperoxy)ethoxy]-5-oxopentanoyl]oxyethyl] 1-O-octadecyl 2-ethyl-2,4-dimethylpentanedioate
CID 22085379
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
methane;5-O-[2-[5-[2-(2-methylprop-2-enylperoxy)ethoxy]-5-oxopentanoyl]oxyethyl] 1-O-octadecyl 2-ethyl-2,4-dimethylpentanedioate
CID 159999155

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C.C.C.C.C.C.C=C(CSC)OOCCOC(=O)C(C)CC(C)(CC)C(=O)OC.CCCCCCCCCCCCOC(=O)C(C)(CC)CC(C)C.
What is the InChIKey of 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?
The InChIKey is JYOTVHIXJDCGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2.C16H28O6S.8CH4/c1-6-8-9-10-11-12-13-14-15-16-17-23-20(22)21(5,7-2)18-19(3)4;1-7-16(4,15(18)19-5)10-12(2)14(17)20-8-9-21-22-13(3)11-23-6;;;;;;;;/h19H,6-18H2,1-5H3;12H,3,7-11H2,1-2,4-6H3;8*1H4.
What are the key properties of 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?
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 has a molecular weight of 803.37 g/mol, XLogP of 14.97, 27 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159061936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).