[2-hexadecanoyloxy-3-(3-oxobutylsulfanyl)propyl] hexadecanoate

C39H74O5S — CID 130378680

IUPAC[2-hexadecanoyloxy-3-(3-oxobutylsulfanyl)propyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(CSCCC(C)=O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C39H74O5S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-38(41)43-34-37(35-45-33-32-36(3)40)44-39(42)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h37H,4-35H2,1-3H3
InChIKeyPUEXJOALNCUXKU-UHFFFAOYSA-N
MW655.08 g/mol
LogP12.12
Rot. Bonds36

About [2-hexadecanoyloxy-3-(3-oxobutylsulfanyl)propyl] hexadecanoate

[2-hexadecanoyloxy-3-(3-oxobutylsulfanyl)propyl] hexadecanoate (PubChem CID 130378680) has the molecular formula C39H74O5S and a molecular weight of 655.08 g/mol. Its IUPAC name is [2-hexadecanoyloxy-3-(3-oxobutylsulfanyl)propyl] hexadecanoate.

Molecular Properties

Compound Name[2-hexadecanoyloxy-3-(3-oxobutylsulfanyl)propyl] hexadecanoate
PubChem CID130378680
Molecular FormulaC39H74O5S
Molecular Weight655.08 g/mol
Exact Mass654.53
IUPAC Name[2-hexadecanoyloxy-3-(3-oxobutylsulfanyl)propyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(CSCCC(C)=O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C39H74O5S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-38(41)43-34-37(35-45-33-32-36(3)40)44-39(42)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h37H,4-35H2,1-3H3
InChIKeyPUEXJOALNCUXKU-UHFFFAOYSA-N
XLogP12.12
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.08
LogP ≤ 512.12
H-Bond Donors ≤ 50
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 [2-hexadecanoyloxy-3-(3-oxobutylsulfanyl)propyl] hexadecanoate?
The IUPAC name of [2-hexadecanoyloxy-3-(3-oxobutylsulfanyl)propyl] hexadecanoate (CID 130378680) is [2-hexadecanoyloxy-3-(3-oxobutylsulfanyl)propyl] hexadecanoate.
What is the SMILES notation for [2-hexadecanoyloxy-3-(3-oxobutylsulfanyl)propyl] hexadecanoate?
The canonical SMILES for [2-hexadecanoyloxy-3-(3-oxobutylsulfanyl)propyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(CSCCC(C)=O)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [2-hexadecanoyloxy-3-(3-oxobutylsulfanyl)propyl] hexadecanoate?
The InChIKey is PUEXJOALNCUXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H74O5S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-38(41)43-34-37(35-45-33-32-36(3)40)44-39(42)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h37H,4-35H2,1-3H3.
What are the key properties of [2-hexadecanoyloxy-3-(3-oxobutylsulfanyl)propyl] hexadecanoate?
[2-hexadecanoyloxy-3-(3-oxobutylsulfanyl)propyl] hexadecanoate has a molecular weight of 655.08 g/mol, XLogP of 12.12, 36 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hexadecanoyloxy-3-(3-oxobutylsulfanyl)propyl] hexadecanoate is sourced from PubChem (CID 130378680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).