2,3-bis[(2-tetradecylsulfanylacetyl)oxy]propyl hexadecanoate

C51H98O6S2 — CID 10010877

IUPAC2,3-bis[(2-tetradecylsulfanylacetyl)oxy]propyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CSCCCCCCCCCCCCCC)OC(=O)CSCCCCCCCCCCCCCC
InChIInChI=1S/C51H98O6S2/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-49(52)55-44-48(57-51(54)47-59-43-40-37-34-31-28-24-21-18-15-12-9-6-3)45-56-50(53)46-58-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3
InChIKeyDDEJYCLUOQAUIX-UHFFFAOYSA-N
MW871.47 g/mol
LogP16.33
Rot. Bonds49

About 2,3-bis[(2-tetradecylsulfanylacetyl)oxy]propyl hexadecanoate

2,3-bis[(2-tetradecylsulfanylacetyl)oxy]propyl hexadecanoate (PubChem CID 10010877) has the molecular formula C51H98O6S2 and a molecular weight of 871.47 g/mol. Its IUPAC name is 2,3-bis[(2-tetradecylsulfanylacetyl)oxy]propyl hexadecanoate.

Molecular Properties

Compound Name2,3-bis[(2-tetradecylsulfanylacetyl)oxy]propyl hexadecanoate
PubChem CID10010877
Molecular FormulaC51H98O6S2
Molecular Weight871.47 g/mol
Exact Mass870.68
IUPAC Name2,3-bis[(2-tetradecylsulfanylacetyl)oxy]propyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CSCCCCCCCCCCCCCC)OC(=O)CSCCCCCCCCCCCCCC
InChIInChI=1S/C51H98O6S2/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-49(52)55-44-48(57-51(54)47-59-43-40-37-34-31-28-24-21-18-15-12-9-6-3)45-56-50(53)46-58-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3
InChIKeyDDEJYCLUOQAUIX-UHFFFAOYSA-N
XLogP16.33
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds49
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.47
LogP ≤ 516.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2,3-bis[(2-tetradecylsulfanylacetyl)oxy]propyl hexadecanoate?
The IUPAC name of 2,3-bis[(2-tetradecylsulfanylacetyl)oxy]propyl hexadecanoate (CID 10010877) is 2,3-bis[(2-tetradecylsulfanylacetyl)oxy]propyl hexadecanoate.
What is the SMILES notation for 2,3-bis[(2-tetradecylsulfanylacetyl)oxy]propyl hexadecanoate?
The canonical SMILES for 2,3-bis[(2-tetradecylsulfanylacetyl)oxy]propyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CSCCCCCCCCCCCCCC)OC(=O)CSCCCCCCCCCCCCCC.
What is the InChIKey of 2,3-bis[(2-tetradecylsulfanylacetyl)oxy]propyl hexadecanoate?
The InChIKey is DDEJYCLUOQAUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H98O6S2/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-49(52)55-44-48(57-51(54)47-59-43-40-37-34-31-28-24-21-18-15-12-9-6-3)45-56-50(53)46-58-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3.
What are the key properties of 2,3-bis[(2-tetradecylsulfanylacetyl)oxy]propyl hexadecanoate?
2,3-bis[(2-tetradecylsulfanylacetyl)oxy]propyl hexadecanoate has a molecular weight of 871.47 g/mol, XLogP of 16.33, 49 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(2-tetradecylsulfanylacetyl)oxy]propyl hexadecanoate is sourced from PubChem (CID 10010877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).