methyl 9-octylsulfanylnonanoate

C18H36O2S — CID 15544279

IUPACmethyl 9-octylsulfanylnonanoate
SMILESCCCCCCCCSCCCCCCCCC(=O)OC
InChIInChI=1S/C18H36O2S/c1-3-4-5-6-10-13-16-21-17-14-11-8-7-9-12-15-18(19)20-2/h3-17H2,1-2H3
InChIKeyFJCLBWBSAVTLHQ-UHFFFAOYSA-N
MW316.55 g/mol
LogP5.98
Rot. Bonds16

About methyl 9-octylsulfanylnonanoate

methyl 9-octylsulfanylnonanoate (PubChem CID 15544279) has the molecular formula C18H36O2S and a molecular weight of 316.55 g/mol. Its IUPAC name is methyl 9-octylsulfanylnonanoate.

Molecular Properties

Compound Namemethyl 9-octylsulfanylnonanoate
PubChem CID15544279
Molecular FormulaC18H36O2S
Molecular Weight316.55 g/mol
Exact Mass316.24
IUPAC Namemethyl 9-octylsulfanylnonanoate
SMILESCCCCCCCCSCCCCCCCCC(=O)OC
InChIInChI=1S/C18H36O2S/c1-3-4-5-6-10-13-16-21-17-14-11-8-7-9-12-15-18(19)20-2/h3-17H2,1-2H3
InChIKeyFJCLBWBSAVTLHQ-UHFFFAOYSA-N
XLogP5.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.55
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 9-octylsulfanylnonanoate?
The IUPAC name of methyl 9-octylsulfanylnonanoate (CID 15544279) is methyl 9-octylsulfanylnonanoate.
What is the SMILES notation for methyl 9-octylsulfanylnonanoate?
The canonical SMILES for methyl 9-octylsulfanylnonanoate is CCCCCCCCSCCCCCCCCC(=O)OC.
What is the InChIKey of methyl 9-octylsulfanylnonanoate?
The InChIKey is FJCLBWBSAVTLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2S/c1-3-4-5-6-10-13-16-21-17-14-11-8-7-9-12-15-18(19)20-2/h3-17H2,1-2H3.
What are the key properties of methyl 9-octylsulfanylnonanoate?
methyl 9-octylsulfanylnonanoate has a molecular weight of 316.55 g/mol, XLogP of 5.98, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-octylsulfanylnonanoate is sourced from PubChem (CID 15544279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).