1-(decyldisulfanyl)-7,7-dimethyloctan-4-one

C20H40OS2 — CID 164989398

IUPAC1-(decyldisulfanyl)-7,7-dimethyloctan-4-one
SMILESCCCCCCCCCCSSCCCC(=O)CCC(C)(C)C
InChIInChI=1S/C20H40OS2/c1-5-6-7-8-9-10-11-12-17-22-23-18-13-14-19(21)15-16-20(2,3)4/h5-18H2,1-4H3
InChIKeyGFXRAKOZSMZQOY-UHFFFAOYSA-N
MW360.67 g/mol
LogP7.68
Rot. Bonds16

About 1-(decyldisulfanyl)-7,7-dimethyloctan-4-one

1-(decyldisulfanyl)-7,7-dimethyloctan-4-one (PubChem CID 164989398) has the molecular formula C20H40OS2 and a molecular weight of 360.67 g/mol. Its IUPAC name is 1-(decyldisulfanyl)-7,7-dimethyloctan-4-one.

Molecular Properties

Compound Name1-(decyldisulfanyl)-7,7-dimethyloctan-4-one
PubChem CID164989398
Molecular FormulaC20H40OS2
Molecular Weight360.67 g/mol
Exact Mass360.25
IUPAC Name1-(decyldisulfanyl)-7,7-dimethyloctan-4-one
SMILESCCCCCCCCCCSSCCCC(=O)CCC(C)(C)C
InChIInChI=1S/C20H40OS2/c1-5-6-7-8-9-10-11-12-17-22-23-18-13-14-19(21)15-16-20(2,3)4/h5-18H2,1-4H3
InChIKeyGFXRAKOZSMZQOY-UHFFFAOYSA-N
XLogP7.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.67
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyldodecan-5-one
CID 114970047
2,2-dimethyldodecane-5,8-dione
CID 13333855
2,2-dimethyltridecane-5,7-dione
CID 139254512
1-(decyldisulfanyl)-7,7-dimethyloctan-4-one;1-(decyldisulfanyl)-4,4-dimethylpentan-2-ol;2-(decyldisulfanyl)ethyl 4,4-dimethylpentanoate;7,7-dimethyl-1-(octyldisulfanyl)octan-4-one;4,4-dimethyl-1-(octyldisulfanyl)pentan-2-ol;1-(dodecyldisulfanyl)-7,7-dimethyloctan-4-one;1-(dodecyldisulfanyl)-4,4-dimethylpentan-2-ol;2-(dodecyldisulfanyl)ethyl 4,4-dimethylpentanoate;1-(hexyldisulfanyl)-7,7-dimethyloctan-4-one;1-(hexyldisulfanyl)-4,4-dimethylpentan-2-ol;2-(hexyldisulfanyl)ethyl 4,4-dimethylpentanoate;2-(octyldisulfanyl)ethyl 4,4-dimethylpentanoate
CID 164989395
2-(octyldisulfanyl)ethyl 4,4-dimethylpentanoate
CID 164784476
8,8-dimethyl-1-nonylsulfanylnonane-2,4-dione
CID 139763884
1-(3-oxopentyldisulfanyl)undecan-3-one
CID 159485018
1-(propyldisulfanyl)octan-3-one
CID 58409441
octacosan-8-one
CID 86052342
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
pentadecan-8-one
CID 13162

Frequently Asked Questions

What is the IUPAC name of 1-(decyldisulfanyl)-7,7-dimethyloctan-4-one?
The IUPAC name of 1-(decyldisulfanyl)-7,7-dimethyloctan-4-one (CID 164989398) is 1-(decyldisulfanyl)-7,7-dimethyloctan-4-one.
What is the SMILES notation for 1-(decyldisulfanyl)-7,7-dimethyloctan-4-one?
The canonical SMILES for 1-(decyldisulfanyl)-7,7-dimethyloctan-4-one is CCCCCCCCCCSSCCCC(=O)CCC(C)(C)C.
What is the InChIKey of 1-(decyldisulfanyl)-7,7-dimethyloctan-4-one?
The InChIKey is GFXRAKOZSMZQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40OS2/c1-5-6-7-8-9-10-11-12-17-22-23-18-13-14-19(21)15-16-20(2,3)4/h5-18H2,1-4H3.
What are the key properties of 1-(decyldisulfanyl)-7,7-dimethyloctan-4-one?
1-(decyldisulfanyl)-7,7-dimethyloctan-4-one has a molecular weight of 360.67 g/mol, XLogP of 7.68, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(decyldisulfanyl)-7,7-dimethyloctan-4-one is sourced from PubChem (CID 164989398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).