5-[5-(1-methylsulfanylhexan-3-yloxy)octa-2,4,6-trien-3-yloxy]nonane

C24H44O2S — CID 123384884

IUPAC5-[5-(1-methylsulfanylhexan-3-yloxy)octa-2,4,6-trien-3-yloxy]nonane
SMILESCC=CC(=CC(=CC)OC(CCCC)CCCC)OC(CCC)CCSC
InChIInChI=1S/C24H44O2S/c1-7-12-16-23(17-13-8-2)25-21(11-5)20-24(15-10-4)26-22(14-9-3)18-19-27-6/h10-11,15,20,22-23H,7-9,12-14,16-19H2,1-6H3
InChIKeyHXLQWRVSWDKGRC-UHFFFAOYSA-N
MW396.68 g/mol
LogP8.05
Rot. Bonds17

About 5-[5-(1-methylsulfanylhexan-3-yloxy)octa-2,4,6-trien-3-yloxy]nonane

5-[5-(1-methylsulfanylhexan-3-yloxy)octa-2,4,6-trien-3-yloxy]nonane (PubChem CID 123384884) has the molecular formula C24H44O2S and a molecular weight of 396.68 g/mol. Its IUPAC name is 5-[5-(1-methylsulfanylhexan-3-yloxy)octa-2,4,6-trien-3-yloxy]nonane.

Molecular Properties

Compound Name5-[5-(1-methylsulfanylhexan-3-yloxy)octa-2,4,6-trien-3-yloxy]nonane
PubChem CID123384884
Molecular FormulaC24H44O2S
Molecular Weight396.68 g/mol
Exact Mass396.31
IUPAC Name5-[5-(1-methylsulfanylhexan-3-yloxy)octa-2,4,6-trien-3-yloxy]nonane
SMILESCC=CC(=CC(=CC)OC(CCCC)CCCC)OC(CCC)CCSC
InChIInChI=1S/C24H44O2S/c1-7-12-16-23(17-13-8-2)25-21(11-5)20-24(15-10-4)26-22(14-9-3)18-19-27-6/h10-11,15,20,22-23H,7-9,12-14,16-19H2,1-6H3
InChIKeyHXLQWRVSWDKGRC-UHFFFAOYSA-N
XLogP8.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.68
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(1-methylsulfanylhexan-3-yloxy)octa-2,4,6-trien-3-yloxy]nonane?
The IUPAC name of 5-[5-(1-methylsulfanylhexan-3-yloxy)octa-2,4,6-trien-3-yloxy]nonane (CID 123384884) is 5-[5-(1-methylsulfanylhexan-3-yloxy)octa-2,4,6-trien-3-yloxy]nonane.
What is the SMILES notation for 5-[5-(1-methylsulfanylhexan-3-yloxy)octa-2,4,6-trien-3-yloxy]nonane?
The canonical SMILES for 5-[5-(1-methylsulfanylhexan-3-yloxy)octa-2,4,6-trien-3-yloxy]nonane is CC=CC(=CC(=CC)OC(CCCC)CCCC)OC(CCC)CCSC.
What is the InChIKey of 5-[5-(1-methylsulfanylhexan-3-yloxy)octa-2,4,6-trien-3-yloxy]nonane?
The InChIKey is HXLQWRVSWDKGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O2S/c1-7-12-16-23(17-13-8-2)25-21(11-5)20-24(15-10-4)26-22(14-9-3)18-19-27-6/h10-11,15,20,22-23H,7-9,12-14,16-19H2,1-6H3.
What are the key properties of 5-[5-(1-methylsulfanylhexan-3-yloxy)octa-2,4,6-trien-3-yloxy]nonane?
5-[5-(1-methylsulfanylhexan-3-yloxy)octa-2,4,6-trien-3-yloxy]nonane has a molecular weight of 396.68 g/mol, XLogP of 8.05, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1-methylsulfanylhexan-3-yloxy)octa-2,4,6-trien-3-yloxy]nonane is sourced from PubChem (CID 123384884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).