dodecyl-ethyl-[1-(6-methoxyhexoxy)-1,5-dioxohexan-3-yl]sulfanium

C27H53O4S+ — CID 59781935

IUPACdodecyl-ethyl-[1-(6-methoxyhexoxy)-1,5-dioxohexan-3-yl]sulfanium
SMILESCCCCCCCCCCCC[S+](CC)C(CC(C)=O)CC(=O)OCCCCCCOC
InChIInChI=1S/C27H53O4S/c1-5-7-8-9-10-11-12-13-16-19-22-32(6-2)26(23-25(3)28)24-27(29)31-21-18-15-14-17-20-30-4/h26H,5-24H2,1-4H3/q+1
InChIKeyAKHFXRPJNHHQLA-UHFFFAOYSA-N
MW473.78 g/mol
LogP7.03
Rot. Bonds24

About dodecyl-ethyl-[1-(6-methoxyhexoxy)-1,5-dioxohexan-3-yl]sulfanium

dodecyl-ethyl-[1-(6-methoxyhexoxy)-1,5-dioxohexan-3-yl]sulfanium (PubChem CID 59781935) has the molecular formula C27H53O4S+ and a molecular weight of 473.78 g/mol. Its IUPAC name is dodecyl-ethyl-[1-(6-methoxyhexoxy)-1,5-dioxohexan-3-yl]sulfanium.

Molecular Properties

Compound Namedodecyl-ethyl-[1-(6-methoxyhexoxy)-1,5-dioxohexan-3-yl]sulfanium
PubChem CID59781935
Molecular FormulaC27H53O4S+
Molecular Weight473.78 g/mol
Exact Mass473.37
IUPAC Namedodecyl-ethyl-[1-(6-methoxyhexoxy)-1,5-dioxohexan-3-yl]sulfanium
SMILESCCCCCCCCCCCC[S+](CC)C(CC(C)=O)CC(=O)OCCCCCCOC
InChIInChI=1S/C27H53O4S/c1-5-7-8-9-10-11-12-13-16-19-22-32(6-2)26(23-25(3)28)24-27(29)31-21-18-15-14-17-20-30-4/h26H,5-24H2,1-4H3/q+1
InChIKeyAKHFXRPJNHHQLA-UHFFFAOYSA-N
XLogP7.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.78
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dodecyl-ethyl-[1-(6-methoxyhexoxy)-1,5-dioxohexan-3-yl]sulfanium?
The IUPAC name of dodecyl-ethyl-[1-(6-methoxyhexoxy)-1,5-dioxohexan-3-yl]sulfanium (CID 59781935) is dodecyl-ethyl-[1-(6-methoxyhexoxy)-1,5-dioxohexan-3-yl]sulfanium.
What is the SMILES notation for dodecyl-ethyl-[1-(6-methoxyhexoxy)-1,5-dioxohexan-3-yl]sulfanium?
The canonical SMILES for dodecyl-ethyl-[1-(6-methoxyhexoxy)-1,5-dioxohexan-3-yl]sulfanium is CCCCCCCCCCCC[S+](CC)C(CC(C)=O)CC(=O)OCCCCCCOC.
What is the InChIKey of dodecyl-ethyl-[1-(6-methoxyhexoxy)-1,5-dioxohexan-3-yl]sulfanium?
The InChIKey is AKHFXRPJNHHQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53O4S/c1-5-7-8-9-10-11-12-13-16-19-22-32(6-2)26(23-25(3)28)24-27(29)31-21-18-15-14-17-20-30-4/h26H,5-24H2,1-4H3/q+1.
What are the key properties of dodecyl-ethyl-[1-(6-methoxyhexoxy)-1,5-dioxohexan-3-yl]sulfanium?
dodecyl-ethyl-[1-(6-methoxyhexoxy)-1,5-dioxohexan-3-yl]sulfanium has a molecular weight of 473.78 g/mol, XLogP of 7.03, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-ethyl-[1-(6-methoxyhexoxy)-1,5-dioxohexan-3-yl]sulfanium is sourced from PubChem (CID 59781935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).