[14-decanoyloxy-1,15-bis(hexylsulfanyl)-8-hydroxypentadecan-2-yl] decanoate

C47H92O5S2 — CID 171487417

IUPAC[14-decanoyloxy-1,15-bis(hexylsulfanyl)-8-hydroxypentadecan-2-yl] decanoate
SMILESCCCCCCCCCC(=O)OC(CCCCCC(O)CCCCCC(CSCCCCCC)OC(=O)CCCCCCCCC)CSCCCCCC
InChIInChI=1S/C47H92O5S2/c1-5-9-13-17-19-21-29-37-46(49)51-44(41-53-39-31-15-11-7-3)35-27-23-25-33-43(48)34-26-24-28-36-45(42-54-40-32-16-12-8-4)52-47(50)38-30-22-20-18-14-10-6-2/h43-45,48H,5-42H2,1-4H3
InChIKeyJPZALSSTRUCADU-UHFFFAOYSA-N
MW801.38 g/mol
LogP14.98
Rot. Bonds44

About [14-decanoyloxy-1,15-bis(hexylsulfanyl)-8-hydroxypentadecan-2-yl] decanoate

[14-decanoyloxy-1,15-bis(hexylsulfanyl)-8-hydroxypentadecan-2-yl] decanoate (PubChem CID 171487417) has the molecular formula C47H92O5S2 and a molecular weight of 801.38 g/mol. Its IUPAC name is [14-decanoyloxy-1,15-bis(hexylsulfanyl)-8-hydroxypentadecan-2-yl] decanoate.

Molecular Properties

Compound Name[14-decanoyloxy-1,15-bis(hexylsulfanyl)-8-hydroxypentadecan-2-yl] decanoate
PubChem CID171487417
Molecular FormulaC47H92O5S2
Molecular Weight801.38 g/mol
Exact Mass800.64
IUPAC Name[14-decanoyloxy-1,15-bis(hexylsulfanyl)-8-hydroxypentadecan-2-yl] decanoate
SMILESCCCCCCCCCC(=O)OC(CCCCCC(O)CCCCCC(CSCCCCCC)OC(=O)CCCCCCCCC)CSCCCCCC
InChIInChI=1S/C47H92O5S2/c1-5-9-13-17-19-21-29-37-46(49)51-44(41-53-39-31-15-11-7-3)35-27-23-25-33-43(48)34-26-24-28-36-45(42-54-40-32-16-12-8-4)52-47(50)38-30-22-20-18-14-10-6-2/h43-45,48H,5-42H2,1-4H3
InChIKeyJPZALSSTRUCADU-UHFFFAOYSA-N
XLogP14.98
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds44
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.38
LogP ≤ 514.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ditridecan-7-yl 7-hydroxytridecanedioate
CID 166055317
1-[6-[4-(dimethylamino)butanoyloxy]-11-(2-octanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl octanoate
CID 171811980
(18-methoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate
CID 88854004
undecan-6-yl octadecanoate
CID 164901581
octacosan-10-yl octadecanoate
CID 158256200
icosan-10-yl decanoate
CID 152733830
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
(18-oxo-18-propoxyoctadecan-7-yl) 12-hydroxyoctadecanoate;propyl 12-hydroxyoctadecanoate
CID 158185605
undecan-5-yl hexanoate
CID 89466850
dodecan-5-yl nonanoate
CID 86190865
[(2R)-2-hexadecanoyloxy-3-hexadecylsulfanylpropyl] hexadecanoate
CID 99656182

Frequently Asked Questions

What is the IUPAC name of [14-decanoyloxy-1,15-bis(hexylsulfanyl)-8-hydroxypentadecan-2-yl] decanoate?
The IUPAC name of [14-decanoyloxy-1,15-bis(hexylsulfanyl)-8-hydroxypentadecan-2-yl] decanoate (CID 171487417) is [14-decanoyloxy-1,15-bis(hexylsulfanyl)-8-hydroxypentadecan-2-yl] decanoate.
What is the SMILES notation for [14-decanoyloxy-1,15-bis(hexylsulfanyl)-8-hydroxypentadecan-2-yl] decanoate?
The canonical SMILES for [14-decanoyloxy-1,15-bis(hexylsulfanyl)-8-hydroxypentadecan-2-yl] decanoate is CCCCCCCCCC(=O)OC(CCCCCC(O)CCCCCC(CSCCCCCC)OC(=O)CCCCCCCCC)CSCCCCCC.
What is the InChIKey of [14-decanoyloxy-1,15-bis(hexylsulfanyl)-8-hydroxypentadecan-2-yl] decanoate?
The InChIKey is JPZALSSTRUCADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H92O5S2/c1-5-9-13-17-19-21-29-37-46(49)51-44(41-53-39-31-15-11-7-3)35-27-23-25-33-43(48)34-26-24-28-36-45(42-54-40-32-16-12-8-4)52-47(50)38-30-22-20-18-14-10-6-2/h43-45,48H,5-42H2,1-4H3.
What are the key properties of [14-decanoyloxy-1,15-bis(hexylsulfanyl)-8-hydroxypentadecan-2-yl] decanoate?
[14-decanoyloxy-1,15-bis(hexylsulfanyl)-8-hydroxypentadecan-2-yl] decanoate has a molecular weight of 801.38 g/mol, XLogP of 14.98, 44 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [14-decanoyloxy-1,15-bis(hexylsulfanyl)-8-hydroxypentadecan-2-yl] decanoate is sourced from PubChem (CID 171487417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).