3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoic acid

C38H72O6S — CID 10556278

IUPAC3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OCC(CSCCC(=O)O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C38H72O6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)43-33-35(34-45-32-31-36(39)40)44-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H,39,40)
InChIKeyVGLPDJCNIPDLFO-UHFFFAOYSA-N
MW657.06 g/mol
LogP11.61
Rot. Bonds36

About 3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoic acid

3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoic acid (PubChem CID 10556278) has the molecular formula C38H72O6S and a molecular weight of 657.06 g/mol. Its IUPAC name is 3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoic acid
PubChem CID10556278
Molecular FormulaC38H72O6S
Molecular Weight657.06 g/mol
Exact Mass656.50
IUPAC Name3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OCC(CSCCC(=O)O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C38H72O6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)43-33-35(34-45-32-31-36(39)40)44-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H,39,40)
InChIKeyVGLPDJCNIPDLFO-UHFFFAOYSA-N
XLogP11.61
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.06
LogP ≤ 511.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoic acid?
The IUPAC name of 3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoic acid (CID 10556278) is 3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoic acid?
The canonical SMILES for 3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoic acid is CCCCCCCCCCCCCCCC(=O)OCC(CSCCC(=O)O)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoic acid?
The InChIKey is VGLPDJCNIPDLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H72O6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)43-33-35(34-45-32-31-36(39)40)44-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H,39,40).
What are the key properties of 3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoic acid?
3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoic acid has a molecular weight of 657.06 g/mol, XLogP of 11.61, 36 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoic acid is sourced from PubChem (CID 10556278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).