11-(11-oxoundecyldisulfanyl)undecanal

C22H42O2S2 — CID 87770943

IUPAC11-(11-oxoundecyldisulfanyl)undecanal
SMILESO=CCCCCCCCCCCSSCCCCCCCCCCC=O
InChIInChI=1S/C22H42O2S2/c23-19-15-11-7-3-1-5-9-13-17-21-25-26-22-18-14-10-6-2-4-8-12-16-20-24/h19-20H,1-18,21-22H2
InChIKeyKLBPCWRYTYRTKI-UHFFFAOYSA-N
MW402.71 g/mol
LogP7.79
Rot. Bonds23

About 11-(11-oxoundecyldisulfanyl)undecanal

11-(11-oxoundecyldisulfanyl)undecanal (PubChem CID 87770943) has the molecular formula C22H42O2S2 and a molecular weight of 402.71 g/mol. Its IUPAC name is 11-(11-oxoundecyldisulfanyl)undecanal.

Molecular Properties

Compound Name11-(11-oxoundecyldisulfanyl)undecanal
PubChem CID87770943
Molecular FormulaC22H42O2S2
Molecular Weight402.71 g/mol
Exact Mass402.26
IUPAC Name11-(11-oxoundecyldisulfanyl)undecanal
SMILESO=CCCCCCCCCCCSSCCCCCCCCCCC=O
InChIInChI=1S/C22H42O2S2/c23-19-15-11-7-3-1-5-9-13-17-21-25-26-22-18-14-10-6-2-4-8-12-16-20-24/h19-20H,1-18,21-22H2
InChIKeyKLBPCWRYTYRTKI-UHFFFAOYSA-N
XLogP7.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.71
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 170128609
6-(8-oxooctylsulfanyl)hexanoic acid
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CID 173393957
17-hydroxyheptadecanal
CID 134210784
6-fluorohexanal
CID 9769
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henicos-20-enal
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9-silylnonanal
CID 123563301
decanal;decane
CID 157361056

Frequently Asked Questions

What is the IUPAC name of 11-(11-oxoundecyldisulfanyl)undecanal?
The IUPAC name of 11-(11-oxoundecyldisulfanyl)undecanal (CID 87770943) is 11-(11-oxoundecyldisulfanyl)undecanal.
What is the SMILES notation for 11-(11-oxoundecyldisulfanyl)undecanal?
The canonical SMILES for 11-(11-oxoundecyldisulfanyl)undecanal is O=CCCCCCCCCCCSSCCCCCCCCCCC=O.
What is the InChIKey of 11-(11-oxoundecyldisulfanyl)undecanal?
The InChIKey is KLBPCWRYTYRTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2S2/c23-19-15-11-7-3-1-5-9-13-17-21-25-26-22-18-14-10-6-2-4-8-12-16-20-24/h19-20H,1-18,21-22H2.
What are the key properties of 11-(11-oxoundecyldisulfanyl)undecanal?
11-(11-oxoundecyldisulfanyl)undecanal has a molecular weight of 402.71 g/mol, XLogP of 7.79, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(11-oxoundecyldisulfanyl)undecanal is sourced from PubChem (CID 87770943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).