[(3S)-3-hexadecanoyloxy-4-(3-oxobutylsulfanyl)butyl] hexadecanoate

C40H76O5S — CID 130378699

IUPAC[(3S)-3-hexadecanoyloxy-4-(3-oxobutylsulfanyl)butyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC[C@@H](CSCCC(C)=O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C40H76O5S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-39(42)44-34-32-38(36-46-35-33-37(3)41)45-40(43)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h38H,4-36H2,1-3H3/t38-/m0/s1
InChIKeyZAWCSADLZHCLSV-LHEWISCISA-N
MW669.11 g/mol
LogP12.51
Rot. Bonds37

About [(3S)-3-hexadecanoyloxy-4-(3-oxobutylsulfanyl)butyl] hexadecanoate

[(3S)-3-hexadecanoyloxy-4-(3-oxobutylsulfanyl)butyl] hexadecanoate (PubChem CID 130378699) has the molecular formula C40H76O5S and a molecular weight of 669.11 g/mol. Its IUPAC name is [(3S)-3-hexadecanoyloxy-4-(3-oxobutylsulfanyl)butyl] hexadecanoate.

Molecular Properties

Compound Name[(3S)-3-hexadecanoyloxy-4-(3-oxobutylsulfanyl)butyl] hexadecanoate
PubChem CID130378699
Molecular FormulaC40H76O5S
Molecular Weight669.11 g/mol
Exact Mass668.54
IUPAC Name[(3S)-3-hexadecanoyloxy-4-(3-oxobutylsulfanyl)butyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC[C@@H](CSCCC(C)=O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C40H76O5S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-39(42)44-34-32-38(36-46-35-33-37(3)41)45-40(43)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h38H,4-36H2,1-3H3/t38-/m0/s1
InChIKeyZAWCSADLZHCLSV-LHEWISCISA-N
XLogP12.51
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.11
LogP ≤ 512.51
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 [(3S)-3-hexadecanoyloxy-4-(3-oxobutylsulfanyl)butyl] hexadecanoate?
The IUPAC name of [(3S)-3-hexadecanoyloxy-4-(3-oxobutylsulfanyl)butyl] hexadecanoate (CID 130378699) is [(3S)-3-hexadecanoyloxy-4-(3-oxobutylsulfanyl)butyl] hexadecanoate.
What is the SMILES notation for [(3S)-3-hexadecanoyloxy-4-(3-oxobutylsulfanyl)butyl] hexadecanoate?
The canonical SMILES for [(3S)-3-hexadecanoyloxy-4-(3-oxobutylsulfanyl)butyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC[C@@H](CSCCC(C)=O)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(3S)-3-hexadecanoyloxy-4-(3-oxobutylsulfanyl)butyl] hexadecanoate?
The InChIKey is ZAWCSADLZHCLSV-LHEWISCISA-N. The full InChI is InChI=1S/C40H76O5S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-39(42)44-34-32-38(36-46-35-33-37(3)41)45-40(43)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h38H,4-36H2,1-3H3/t38-/m0/s1.
What are the key properties of [(3S)-3-hexadecanoyloxy-4-(3-oxobutylsulfanyl)butyl] hexadecanoate?
[(3S)-3-hexadecanoyloxy-4-(3-oxobutylsulfanyl)butyl] hexadecanoate has a molecular weight of 669.11 g/mol, XLogP of 12.51, 37 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hexadecanoyloxy-4-(3-oxobutylsulfanyl)butyl] hexadecanoate is sourced from PubChem (CID 130378699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).