[3-octadecanoyloxy-2-(2-tetradecylsulfanylacetyl)oxypropyl] octadecanoate

C55H106O6S — CID 10056550

IUPAC[3-octadecanoyloxy-2-(2-tetradecylsulfanylacetyl)oxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CSCCCCCCCCCCCCCC
InChIInChI=1S/C55H106O6S/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-53(56)59-49-52(61-55(58)51-62-48-45-42-39-36-33-24-21-18-15-12-9-6-3)50-60-54(57)47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h52H,4-51H2,1-3H3
InChIKeyVKRMPGZMDUJPJE-UHFFFAOYSA-N
MW895.51 g/mol
LogP17.94
Rot. Bonds52

About [3-octadecanoyloxy-2-(2-tetradecylsulfanylacetyl)oxypropyl] octadecanoate

[3-octadecanoyloxy-2-(2-tetradecylsulfanylacetyl)oxypropyl] octadecanoate (PubChem CID 10056550) has the molecular formula C55H106O6S and a molecular weight of 895.51 g/mol. Its IUPAC name is [3-octadecanoyloxy-2-(2-tetradecylsulfanylacetyl)oxypropyl] octadecanoate.

Molecular Properties

Compound Name[3-octadecanoyloxy-2-(2-tetradecylsulfanylacetyl)oxypropyl] octadecanoate
PubChem CID10056550
Molecular FormulaC55H106O6S
Molecular Weight895.51 g/mol
Exact Mass894.77
IUPAC Name[3-octadecanoyloxy-2-(2-tetradecylsulfanylacetyl)oxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CSCCCCCCCCCCCCCC
InChIInChI=1S/C55H106O6S/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-53(56)59-49-52(61-55(58)51-62-48-45-42-39-36-33-24-21-18-15-12-9-6-3)50-60-54(57)47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h52H,4-51H2,1-3H3
InChIKeyVKRMPGZMDUJPJE-UHFFFAOYSA-N
XLogP17.94
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds52
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.51
LogP ≤ 517.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-octadecanoyloxy-2-(2-tetradecylsulfanylacetyl)oxypropyl] octadecanoate?
The IUPAC name of [3-octadecanoyloxy-2-(2-tetradecylsulfanylacetyl)oxypropyl] octadecanoate (CID 10056550) is [3-octadecanoyloxy-2-(2-tetradecylsulfanylacetyl)oxypropyl] octadecanoate.
What is the SMILES notation for [3-octadecanoyloxy-2-(2-tetradecylsulfanylacetyl)oxypropyl] octadecanoate?
The canonical SMILES for [3-octadecanoyloxy-2-(2-tetradecylsulfanylacetyl)oxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CSCCCCCCCCCCCCCC.
What is the InChIKey of [3-octadecanoyloxy-2-(2-tetradecylsulfanylacetyl)oxypropyl] octadecanoate?
The InChIKey is VKRMPGZMDUJPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H106O6S/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-53(56)59-49-52(61-55(58)51-62-48-45-42-39-36-33-24-21-18-15-12-9-6-3)50-60-54(57)47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h52H,4-51H2,1-3H3.
What are the key properties of [3-octadecanoyloxy-2-(2-tetradecylsulfanylacetyl)oxypropyl] octadecanoate?
[3-octadecanoyloxy-2-(2-tetradecylsulfanylacetyl)oxypropyl] octadecanoate has a molecular weight of 895.51 g/mol, XLogP of 17.94, 52 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-octadecanoyloxy-2-(2-tetradecylsulfanylacetyl)oxypropyl] octadecanoate is sourced from PubChem (CID 10056550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).