1-(3-hept-1-enylsulfanyl-2-octadecoxypropoxy)octadecane

C46H92O2S — CID 54517484

IUPAC1-(3-hept-1-enylsulfanyl-2-octadecoxypropoxy)octadecane
SMILESCCCCCC=CSCC(COCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H92O2S/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-33-35-38-41-47-44-46(45-49-43-40-37-12-9-6-3)48-42-39-36-34-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h40,43,46H,4-39,41-42,44-45H2,1-3H3
InChIKeyYNKDMEYNBBQUOG-UHFFFAOYSA-N
MW709.31 g/mol
LogP16.74
Rot. Bonds44

About 1-(3-hept-1-enylsulfanyl-2-octadecoxypropoxy)octadecane

1-(3-hept-1-enylsulfanyl-2-octadecoxypropoxy)octadecane (PubChem CID 54517484) has the molecular formula C46H92O2S and a molecular weight of 709.31 g/mol. Its IUPAC name is 1-(3-hept-1-enylsulfanyl-2-octadecoxypropoxy)octadecane.

Molecular Properties

Compound Name1-(3-hept-1-enylsulfanyl-2-octadecoxypropoxy)octadecane
PubChem CID54517484
Molecular FormulaC46H92O2S
Molecular Weight709.31 g/mol
Exact Mass708.68
IUPAC Name1-(3-hept-1-enylsulfanyl-2-octadecoxypropoxy)octadecane
SMILESCCCCCC=CSCC(COCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H92O2S/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-33-35-38-41-47-44-46(45-49-43-40-37-12-9-6-3)48-42-39-36-34-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h40,43,46H,4-39,41-42,44-45H2,1-3H3
InChIKeyYNKDMEYNBBQUOG-UHFFFAOYSA-N
XLogP16.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds44
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.31
LogP ≤ 516.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-hept-1-enylsulfanyl-2-octadecoxypropoxy)octadecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-hept-1-enylsulfanyl-2-octadecoxypropoxy)octadecane?
The IUPAC name of 1-(3-hept-1-enylsulfanyl-2-octadecoxypropoxy)octadecane (CID 54517484) is 1-(3-hept-1-enylsulfanyl-2-octadecoxypropoxy)octadecane.
What is the SMILES notation for 1-(3-hept-1-enylsulfanyl-2-octadecoxypropoxy)octadecane?
The canonical SMILES for 1-(3-hept-1-enylsulfanyl-2-octadecoxypropoxy)octadecane is CCCCCC=CSCC(COCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-(3-hept-1-enylsulfanyl-2-octadecoxypropoxy)octadecane?
The InChIKey is YNKDMEYNBBQUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H92O2S/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-33-35-38-41-47-44-46(45-49-43-40-37-12-9-6-3)48-42-39-36-34-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h40,43,46H,4-39,41-42,44-45H2,1-3H3.
What are the key properties of 1-(3-hept-1-enylsulfanyl-2-octadecoxypropoxy)octadecane?
1-(3-hept-1-enylsulfanyl-2-octadecoxypropoxy)octadecane has a molecular weight of 709.31 g/mol, XLogP of 16.74, 44 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hept-1-enylsulfanyl-2-octadecoxypropoxy)octadecane is sourced from PubChem (CID 54517484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).