1-(3-oxopentyldisulfanyl)undecan-3-one

C16H30O2S2 — CID 159485018

IUPAC1-(3-oxopentyldisulfanyl)undecan-3-one
SMILESCCCCCCCCC(=O)CCSSCCC(=O)CC
InChIInChI=1S/C16H30O2S2/c1-3-5-6-7-8-9-10-16(18)12-14-20-19-13-11-15(17)4-2/h3-14H2,1-2H3
InChIKeyZISMBGPJAVWTSZ-UHFFFAOYSA-N
MW318.55 g/mol
LogP5.45
Rot. Bonds15

About 1-(3-oxopentyldisulfanyl)undecan-3-one

1-(3-oxopentyldisulfanyl)undecan-3-one (PubChem CID 159485018) has the molecular formula C16H30O2S2 and a molecular weight of 318.55 g/mol. Its IUPAC name is 1-(3-oxopentyldisulfanyl)undecan-3-one.

Molecular Properties

Compound Name1-(3-oxopentyldisulfanyl)undecan-3-one
PubChem CID159485018
Molecular FormulaC16H30O2S2
Molecular Weight318.55 g/mol
Exact Mass318.17
IUPAC Name1-(3-oxopentyldisulfanyl)undecan-3-one
SMILESCCCCCCCCC(=O)CCSSCCC(=O)CC
InChIInChI=1S/C16H30O2S2/c1-3-5-6-7-8-9-10-16(18)12-14-20-19-13-11-15(17)4-2/h3-14H2,1-2H3
InChIKeyZISMBGPJAVWTSZ-UHFFFAOYSA-N
XLogP5.45
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-(propyldisulfanyl)octan-3-one
CID 58409441
tetracosane-3,13-dione
CID 143607999
hexadecane-3,6-dione
CID 154449726
decan-3-one;hydrochloride
CID 22446547
decan-4-one;heptan-3-one
CID 158463149
N-ethyl-3-(3-oxododecyldisulfanyl)propanamide
CID 159526154
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
octacosan-8-one
CID 86052342
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
nonatriacontane-8,29-dione
CID 150237018

Frequently Asked Questions

What is the IUPAC name of 1-(3-oxopentyldisulfanyl)undecan-3-one?
The IUPAC name of 1-(3-oxopentyldisulfanyl)undecan-3-one (CID 159485018) is 1-(3-oxopentyldisulfanyl)undecan-3-one.
What is the SMILES notation for 1-(3-oxopentyldisulfanyl)undecan-3-one?
The canonical SMILES for 1-(3-oxopentyldisulfanyl)undecan-3-one is CCCCCCCCC(=O)CCSSCCC(=O)CC.
What is the InChIKey of 1-(3-oxopentyldisulfanyl)undecan-3-one?
The InChIKey is ZISMBGPJAVWTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2S2/c1-3-5-6-7-8-9-10-16(18)12-14-20-19-13-11-15(17)4-2/h3-14H2,1-2H3.
What are the key properties of 1-(3-oxopentyldisulfanyl)undecan-3-one?
1-(3-oxopentyldisulfanyl)undecan-3-one has a molecular weight of 318.55 g/mol, XLogP of 5.45, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-oxopentyldisulfanyl)undecan-3-one is sourced from PubChem (CID 159485018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).