[(2R)-2-hydroxy-3-(8-octylsulfanyloctoxy)propyl] 2,2-dimethylpropanoate

C24H48O4S — CID 162458929

IUPAC[(2R)-2-hydroxy-3-(8-octylsulfanyloctoxy)propyl] 2,2-dimethylpropanoate
SMILESCCCCCCCCSCCCCCCCCOC[C@@H](O)COC(=O)C(C)(C)C
InChIInChI=1S/C24H48O4S/c1-5-6-7-8-12-15-18-29-19-16-13-10-9-11-14-17-27-20-22(25)21-28-23(26)24(2,3)4/h22,25H,5-21H2,1-4H3/t22-/m1/s1
InChIKeyPPXDHIVDQBAJQU-JOCHJYFZSA-N
MW432.71 g/mol
LogP6.39
Rot. Bonds20

About [(2R)-2-hydroxy-3-(8-octylsulfanyloctoxy)propyl] 2,2-dimethylpropanoate

[(2R)-2-hydroxy-3-(8-octylsulfanyloctoxy)propyl] 2,2-dimethylpropanoate (PubChem CID 162458929) has the molecular formula C24H48O4S and a molecular weight of 432.71 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-(8-octylsulfanyloctoxy)propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-3-(8-octylsulfanyloctoxy)propyl] 2,2-dimethylpropanoate
PubChem CID162458929
Molecular FormulaC24H48O4S
Molecular Weight432.71 g/mol
Exact Mass432.33
IUPAC Name[(2R)-2-hydroxy-3-(8-octylsulfanyloctoxy)propyl] 2,2-dimethylpropanoate
SMILESCCCCCCCCSCCCCCCCCOC[C@@H](O)COC(=O)C(C)(C)C
InChIInChI=1S/C24H48O4S/c1-5-6-7-8-12-15-18-29-19-16-13-10-9-11-14-17-27-20-22(25)21-28-23(26)24(2,3)4/h22,25H,5-21H2,1-4H3/t22-/m1/s1
InChIKeyPPXDHIVDQBAJQU-JOCHJYFZSA-N
XLogP6.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.71
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2,3-dihydroxypropyl] 2-tetradecylsulfanylacetate
CID 127038913
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl 3-[2-(2-hydroxypropoxy)-2-oxoethyl]sulfanyl-2-methylpropanoate
CID 89022116
2,3-Dihydroxypropyl 2-tetradecylsulfanylacetate
CID 10309131
[(2S)-1-decanoylsulfanyl-3-hydroxypropan-2-yl] decanoate
CID 13005872
2-(2-Hydroxyethylsulfanylmethyl)-1,4-dioxacyclotetracosane-5,24-dione
CID 18800964
5-Methylthio-9-hydroxytetradecyloxyacetic acid
CID 21317633
3-(3-Dodecan-3-yloxy-3-oxopropyl)sulfanylpropanoic acid
CID 21951187
Methyl 2-[1-[2-(2-hydroxyethoxy)ethylsulfanyl]-3-octadecoxypropan-2-yl]oxyacetate
CID 53868229
Dodecyl 3-[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanylpropanoate
CID 53980881
3-[3-(1-Dodecanoyloxy-3-hydroxypropan-2-yl)oxy-3-oxopropyl]sulfanylpropanoic acid
CID 54548485
(1-Dodecylsulfanyl-3-hydroxypropan-2-yl) decanoate
CID 57307219
[3-[3-(3-Dodecoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2-methylbutanoate
CID 58455698

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-(8-octylsulfanyloctoxy)propyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R)-2-hydroxy-3-(8-octylsulfanyloctoxy)propyl] 2,2-dimethylpropanoate (CID 162458929) is [(2R)-2-hydroxy-3-(8-octylsulfanyloctoxy)propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R)-2-hydroxy-3-(8-octylsulfanyloctoxy)propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R)-2-hydroxy-3-(8-octylsulfanyloctoxy)propyl] 2,2-dimethylpropanoate is CCCCCCCCSCCCCCCCCOC[C@@H](O)COC(=O)C(C)(C)C.
What is the InChIKey of [(2R)-2-hydroxy-3-(8-octylsulfanyloctoxy)propyl] 2,2-dimethylpropanoate?
The InChIKey is PPXDHIVDQBAJQU-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H48O4S/c1-5-6-7-8-12-15-18-29-19-16-13-10-9-11-14-17-27-20-22(25)21-28-23(26)24(2,3)4/h22,25H,5-21H2,1-4H3/t22-/m1/s1.
What are the key properties of [(2R)-2-hydroxy-3-(8-octylsulfanyloctoxy)propyl] 2,2-dimethylpropanoate?
[(2R)-2-hydroxy-3-(8-octylsulfanyloctoxy)propyl] 2,2-dimethylpropanoate has a molecular weight of 432.71 g/mol, XLogP of 6.39, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-3-(8-octylsulfanyloctoxy)propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 162458929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).