2-hexadecoxyethyl 2-methyl-2-[2-methyl-1-(2-pentadecyloxetan-3-yl)peroxypropan-2-yl]sulfanylcarbothioylsulfanylpropanoate

C45H86O6S3 — CID 58602015

IUPAC2-hexadecoxyethyl 2-methyl-2-[2-methyl-1-(2-pentadecyloxetan-3-yl)peroxypropan-2-yl]sulfanylcarbothioylsulfanylpropanoate
SMILESCCCCCCCCCCCCCCCCOCCOC(=O)C(C)(C)SC(=S)SC(C)(C)COOC1COC1CCCCCCCCCCCCCCC
InChIInChI=1S/C45H86O6S3/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-47-36-37-48-42(46)45(5,6)54-43(52)53-44(3,4)39-50-51-41-38-49-40(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h40-41H,7-39H2,1-6H3
InChIKeyGTIYGDOJCKNMSQ-UHFFFAOYSA-N
MW819.38 g/mol
LogP14.53
Rot. Bonds39

About 2-hexadecoxyethyl 2-methyl-2-[2-methyl-1-(2-pentadecyloxetan-3-yl)peroxypropan-2-yl]sulfanylcarbothioylsulfanylpropanoate

2-hexadecoxyethyl 2-methyl-2-[2-methyl-1-(2-pentadecyloxetan-3-yl)peroxypropan-2-yl]sulfanylcarbothioylsulfanylpropanoate (PubChem CID 58602015) has the molecular formula C45H86O6S3 and a molecular weight of 819.38 g/mol. Its IUPAC name is 2-hexadecoxyethyl 2-methyl-2-[2-methyl-1-(2-pentadecyloxetan-3-yl)peroxypropan-2-yl]sulfanylcarbothioylsulfanylpropanoate.

Molecular Properties

Compound Name2-hexadecoxyethyl 2-methyl-2-[2-methyl-1-(2-pentadecyloxetan-3-yl)peroxypropan-2-yl]sulfanylcarbothioylsulfanylpropanoate
PubChem CID58602015
Molecular FormulaC45H86O6S3
Molecular Weight819.38 g/mol
Exact Mass818.56
IUPAC Name2-hexadecoxyethyl 2-methyl-2-[2-methyl-1-(2-pentadecyloxetan-3-yl)peroxypropan-2-yl]sulfanylcarbothioylsulfanylpropanoate
SMILESCCCCCCCCCCCCCCCCOCCOC(=O)C(C)(C)SC(=S)SC(C)(C)COOC1COC1CCCCCCCCCCCCCCC
InChIInChI=1S/C45H86O6S3/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-47-36-37-48-42(46)45(5,6)54-43(52)53-44(3,4)39-50-51-41-38-49-40(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h40-41H,7-39H2,1-6H3
InChIKeyGTIYGDOJCKNMSQ-UHFFFAOYSA-N
XLogP14.53
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds39
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.38
LogP ≤ 514.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

propyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate
CID 121242326
2-(4-dodecoxybutyl)oxirane
CID 22900888
but-3-enyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate
CID 98239886
2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2,2-trifluoroacetate
CID 6428153
2-[2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2,2-trifluoroacetate
CID 6428147
2-[2-[2-(2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoyl)oxyethoxy]ethoxy]ethyl 4-formylbenzoate
CID 101494206
[(2R,3S)-3,4-bis(2-dodecoxyethoxy)oxolan-2-yl]methanol
CID 166042635
2-(2-butoxyethoxy)ethyl 2,2-dimethylpropanoate
CID 88970613
hexyl 7-(oxiran-2-yl)heptanoate
CID 170189676
hexyl 2-methyl-2-propylsulfanylpropanoate
CID 89362808
2-(2-hexoxyethoxy)ethyl decanoate
CID 139604752
2-(2-hexoxyethoxy)ethyl octadecanoate
CID 139604732

Frequently Asked Questions

What is the IUPAC name of 2-hexadecoxyethyl 2-methyl-2-[2-methyl-1-(2-pentadecyloxetan-3-yl)peroxypropan-2-yl]sulfanylcarbothioylsulfanylpropanoate?
The IUPAC name of 2-hexadecoxyethyl 2-methyl-2-[2-methyl-1-(2-pentadecyloxetan-3-yl)peroxypropan-2-yl]sulfanylcarbothioylsulfanylpropanoate (CID 58602015) is 2-hexadecoxyethyl 2-methyl-2-[2-methyl-1-(2-pentadecyloxetan-3-yl)peroxypropan-2-yl]sulfanylcarbothioylsulfanylpropanoate.
What is the SMILES notation for 2-hexadecoxyethyl 2-methyl-2-[2-methyl-1-(2-pentadecyloxetan-3-yl)peroxypropan-2-yl]sulfanylcarbothioylsulfanylpropanoate?
The canonical SMILES for 2-hexadecoxyethyl 2-methyl-2-[2-methyl-1-(2-pentadecyloxetan-3-yl)peroxypropan-2-yl]sulfanylcarbothioylsulfanylpropanoate is CCCCCCCCCCCCCCCCOCCOC(=O)C(C)(C)SC(=S)SC(C)(C)COOC1COC1CCCCCCCCCCCCCCC.
What is the InChIKey of 2-hexadecoxyethyl 2-methyl-2-[2-methyl-1-(2-pentadecyloxetan-3-yl)peroxypropan-2-yl]sulfanylcarbothioylsulfanylpropanoate?
The InChIKey is GTIYGDOJCKNMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H86O6S3/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-47-36-37-48-42(46)45(5,6)54-43(52)53-44(3,4)39-50-51-41-38-49-40(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h40-41H,7-39H2,1-6H3.
What are the key properties of 2-hexadecoxyethyl 2-methyl-2-[2-methyl-1-(2-pentadecyloxetan-3-yl)peroxypropan-2-yl]sulfanylcarbothioylsulfanylpropanoate?
2-hexadecoxyethyl 2-methyl-2-[2-methyl-1-(2-pentadecyloxetan-3-yl)peroxypropan-2-yl]sulfanylcarbothioylsulfanylpropanoate has a molecular weight of 819.38 g/mol, XLogP of 14.53, 39 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecoxyethyl 2-methyl-2-[2-methyl-1-(2-pentadecyloxetan-3-yl)peroxypropan-2-yl]sulfanylcarbothioylsulfanylpropanoate is sourced from PubChem (CID 58602015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).