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

C39H74O6S — CID 10747017

IUPAC3-[2,3-di(hexadecanoyloxy)propylsulfanyl]butanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OCC(CSC(C)CC(=O)O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C39H74O6S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-38(42)44-33-36(34-46-35(3)32-37(40)41)45-39(43)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h35-36H,4-34H2,1-3H3,(H,40,41)
InChIKeyNWZFKJYONBQXKV-UHFFFAOYSA-N
MW671.08 g/mol
LogP12.00
Rot. Bonds36

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

3-[2,3-di(hexadecanoyloxy)propylsulfanyl]butanoic acid (PubChem CID 10747017) has the molecular formula C39H74O6S and a molecular weight of 671.08 g/mol. Its IUPAC name is 3-[2,3-di(hexadecanoyloxy)propylsulfanyl]butanoic acid.

Molecular Properties

Compound Name3-[2,3-di(hexadecanoyloxy)propylsulfanyl]butanoic acid
PubChem CID10747017
Molecular FormulaC39H74O6S
Molecular Weight671.08 g/mol
Exact Mass670.52
IUPAC Name3-[2,3-di(hexadecanoyloxy)propylsulfanyl]butanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OCC(CSC(C)CC(=O)O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C39H74O6S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-38(42)44-33-36(34-46-35(3)32-37(40)41)45-39(43)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h35-36H,4-34H2,1-3H3,(H,40,41)
InChIKeyNWZFKJYONBQXKV-UHFFFAOYSA-N
XLogP12.00
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.08
LogP ≤ 512.00
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]butanoic acid?
The IUPAC name of 3-[2,3-di(hexadecanoyloxy)propylsulfanyl]butanoic acid (CID 10747017) is 3-[2,3-di(hexadecanoyloxy)propylsulfanyl]butanoic acid.
What is the SMILES notation for 3-[2,3-di(hexadecanoyloxy)propylsulfanyl]butanoic acid?
The canonical SMILES for 3-[2,3-di(hexadecanoyloxy)propylsulfanyl]butanoic acid is CCCCCCCCCCCCCCCC(=O)OCC(CSC(C)CC(=O)O)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 3-[2,3-di(hexadecanoyloxy)propylsulfanyl]butanoic acid?
The InChIKey is NWZFKJYONBQXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H74O6S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-38(42)44-33-36(34-46-35(3)32-37(40)41)45-39(43)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h35-36H,4-34H2,1-3H3,(H,40,41).
What are the key properties of 3-[2,3-di(hexadecanoyloxy)propylsulfanyl]butanoic acid?
3-[2,3-di(hexadecanoyloxy)propylsulfanyl]butanoic acid has a molecular weight of 671.08 g/mol, XLogP of 12.00, 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]butanoic acid is sourced from PubChem (CID 10747017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).