[3-[4-(3-hexylsulfanylpropanoyloxy)-2-methylbutan-2-yl]peroxy-3-methylbutyl] 3-hexylsulfanylpropanoate

C28H54O6S2 — CID 57002972

IUPAC[3-[4-(3-hexylsulfanylpropanoyloxy)-2-methylbutan-2-yl]peroxy-3-methylbutyl] 3-hexylsulfanylpropanoate
SMILESCCCCCCSCCC(=O)OCCC(C)(C)OOC(C)(C)CCOC(=O)CCSCCCCCC
InChIInChI=1S/C28H54O6S2/c1-7-9-11-13-21-35-23-15-25(29)31-19-17-27(3,4)33-34-28(5,6)18-20-32-26(30)16-24-36-22-14-12-10-8-2/h7-24H2,1-6H3
InChIKeyVHZUWXTTYATRIH-UHFFFAOYSA-N
MW550.87 g/mol
LogP7.77
Rot. Bonds25

About [3-[4-(3-hexylsulfanylpropanoyloxy)-2-methylbutan-2-yl]peroxy-3-methylbutyl] 3-hexylsulfanylpropanoate

[3-[4-(3-hexylsulfanylpropanoyloxy)-2-methylbutan-2-yl]peroxy-3-methylbutyl] 3-hexylsulfanylpropanoate (PubChem CID 57002972) has the molecular formula C28H54O6S2 and a molecular weight of 550.87 g/mol. Its IUPAC name is [3-[4-(3-hexylsulfanylpropanoyloxy)-2-methylbutan-2-yl]peroxy-3-methylbutyl] 3-hexylsulfanylpropanoate.

Molecular Properties

Compound Name[3-[4-(3-hexylsulfanylpropanoyloxy)-2-methylbutan-2-yl]peroxy-3-methylbutyl] 3-hexylsulfanylpropanoate
PubChem CID57002972
Molecular FormulaC28H54O6S2
Molecular Weight550.87 g/mol
Exact Mass550.34
IUPAC Name[3-[4-(3-hexylsulfanylpropanoyloxy)-2-methylbutan-2-yl]peroxy-3-methylbutyl] 3-hexylsulfanylpropanoate
SMILESCCCCCCSCCC(=O)OCCC(C)(C)OOC(C)(C)CCOC(=O)CCSCCCCCC
InChIInChI=1S/C28H54O6S2/c1-7-9-11-13-21-35-23-15-25(29)31-19-17-27(3,4)33-34-28(5,6)18-20-32-26(30)16-24-36-22-14-12-10-8-2/h7-24H2,1-6H3
InChIKeyVHZUWXTTYATRIH-UHFFFAOYSA-N
XLogP7.77
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.87
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [3-[4-(3-hexylsulfanylpropanoyloxy)-2-methylbutan-2-yl]peroxy-3-methylbutyl] 3-hexylsulfanylpropanoate with MolForge

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Related Compounds

butyl 3-decylsulfanylpropanoate
CID 170856947
CID 173301944
CID 173301944
2-[bis[2-(3-dodecylsulfanylpropanoyloxy)ethyl]amino]ethyl 3-dodecylsulfanylpropanoate
CID 58939640
2-tetradecylsulfanylethyl butanoate
CID 167110320
hexyl 4-(4-hexoxy-4-oxobutyl)sulfanylbutanoate
CID 139695142
3-(3-oxo-3-tetradecoxypropyl)sulfanylpropanoic acid
CID 54057979
2-[3,5-bis[2-(3-decylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-decylsulfanylpropanoate
CID 139909118
methyl 3-octadecylsulfanylpropanoate
CID 13036424
2-(octyldisulfanyl)ethyl 4,4-dimethylpentanoate
CID 164784476
2,3-dihydroxypropyl 3-hexadecylsulfanylpropanoate
CID 88782967
2,3-dihydroxypropyl 3-hexylsulfanylpropanoate
CID 5362571
3-(2-carboxyethylsulfanyl)propanoic acid;dodecyl octadecanoate
CID 159460444

Frequently Asked Questions

What is the IUPAC name of [3-[4-(3-hexylsulfanylpropanoyloxy)-2-methylbutan-2-yl]peroxy-3-methylbutyl] 3-hexylsulfanylpropanoate?
The IUPAC name of [3-[4-(3-hexylsulfanylpropanoyloxy)-2-methylbutan-2-yl]peroxy-3-methylbutyl] 3-hexylsulfanylpropanoate (CID 57002972) is [3-[4-(3-hexylsulfanylpropanoyloxy)-2-methylbutan-2-yl]peroxy-3-methylbutyl] 3-hexylsulfanylpropanoate.
What is the SMILES notation for [3-[4-(3-hexylsulfanylpropanoyloxy)-2-methylbutan-2-yl]peroxy-3-methylbutyl] 3-hexylsulfanylpropanoate?
The canonical SMILES for [3-[4-(3-hexylsulfanylpropanoyloxy)-2-methylbutan-2-yl]peroxy-3-methylbutyl] 3-hexylsulfanylpropanoate is CCCCCCSCCC(=O)OCCC(C)(C)OOC(C)(C)CCOC(=O)CCSCCCCCC.
What is the InChIKey of [3-[4-(3-hexylsulfanylpropanoyloxy)-2-methylbutan-2-yl]peroxy-3-methylbutyl] 3-hexylsulfanylpropanoate?
The InChIKey is VHZUWXTTYATRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O6S2/c1-7-9-11-13-21-35-23-15-25(29)31-19-17-27(3,4)33-34-28(5,6)18-20-32-26(30)16-24-36-22-14-12-10-8-2/h7-24H2,1-6H3.
What are the key properties of [3-[4-(3-hexylsulfanylpropanoyloxy)-2-methylbutan-2-yl]peroxy-3-methylbutyl] 3-hexylsulfanylpropanoate?
[3-[4-(3-hexylsulfanylpropanoyloxy)-2-methylbutan-2-yl]peroxy-3-methylbutyl] 3-hexylsulfanylpropanoate has a molecular weight of 550.87 g/mol, XLogP of 7.77, 25 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(3-hexylsulfanylpropanoyloxy)-2-methylbutan-2-yl]peroxy-3-methylbutyl] 3-hexylsulfanylpropanoate is sourced from PubChem (CID 57002972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).