2-(3-oxobutylsulfanyl)ethyl hexadecanoate

C22H42O3S — CID 130378679

IUPAC2-(3-oxobutylsulfanyl)ethyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCSCCC(C)=O
InChIInChI=1S/C22H42O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(24)25-18-20-26-19-17-21(2)23/h3-20H2,1-2H3
InChIKeyZCLVHTMWVKXZIX-UHFFFAOYSA-N
MW386.64 g/mol
LogP6.72
Rot. Bonds20

About 2-(3-oxobutylsulfanyl)ethyl hexadecanoate

2-(3-oxobutylsulfanyl)ethyl hexadecanoate (PubChem CID 130378679) has the molecular formula C22H42O3S and a molecular weight of 386.64 g/mol. Its IUPAC name is 2-(3-oxobutylsulfanyl)ethyl hexadecanoate.

Molecular Properties

Compound Name2-(3-oxobutylsulfanyl)ethyl hexadecanoate
PubChem CID130378679
Molecular FormulaC22H42O3S
Molecular Weight386.64 g/mol
Exact Mass386.29
IUPAC Name2-(3-oxobutylsulfanyl)ethyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCSCCC(C)=O
InChIInChI=1S/C22H42O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(24)25-18-20-26-19-17-21(2)23/h3-20H2,1-2H3
InChIKeyZCLVHTMWVKXZIX-UHFFFAOYSA-N
XLogP6.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.64
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-oxobutylsulfanyl)ethyl hexadecanoate?
The IUPAC name of 2-(3-oxobutylsulfanyl)ethyl hexadecanoate (CID 130378679) is 2-(3-oxobutylsulfanyl)ethyl hexadecanoate.
What is the SMILES notation for 2-(3-oxobutylsulfanyl)ethyl hexadecanoate?
The canonical SMILES for 2-(3-oxobutylsulfanyl)ethyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCCSCCC(C)=O.
What is the InChIKey of 2-(3-oxobutylsulfanyl)ethyl hexadecanoate?
The InChIKey is ZCLVHTMWVKXZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(24)25-18-20-26-19-17-21(2)23/h3-20H2,1-2H3.
What are the key properties of 2-(3-oxobutylsulfanyl)ethyl hexadecanoate?
2-(3-oxobutylsulfanyl)ethyl hexadecanoate has a molecular weight of 386.64 g/mol, XLogP of 6.72, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxobutylsulfanyl)ethyl hexadecanoate is sourced from PubChem (CID 130378679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).