cyclohepta-1,6-dien-1-yl-[11-(3-ethoxypropoxy)undecyl]-ethyl-methyl-λ4-sulfane

C26H50O2S — CID 162744471

IUPACcyclohepta-1,6-dien-1-yl-[11-(3-ethoxypropoxy)undecyl]-ethyl-methyl-λ4-sulfane
SMILESCCOCCCOCCCCCCCCCCCS(C)(CC)C1=CCCCC=C1
InChIInChI=1S/C26H50O2S/c1-4-27-23-19-24-28-22-17-13-9-7-6-8-10-14-18-25-29(3,5-2)26-20-15-11-12-16-21-26/h15,20-21H,4-14,16-19,22-25H2,1-3H3
InChIKeyZGQHDVOTTQVUAD-UHFFFAOYSA-N
MW426.75 g/mol
LogP8.02
Rot. Bonds19

About cyclohepta-1,6-dien-1-yl-[11-(3-ethoxypropoxy)undecyl]-ethyl-methyl-λ4-sulfane

cyclohepta-1,6-dien-1-yl-[11-(3-ethoxypropoxy)undecyl]-ethyl-methyl-λ4-sulfane (PubChem CID 162744471) has the molecular formula C26H50O2S and a molecular weight of 426.75 g/mol. Its IUPAC name is cyclohepta-1,6-dien-1-yl-[11-(3-ethoxypropoxy)undecyl]-ethyl-methyl-λ4-sulfane.

Molecular Properties

Compound Namecyclohepta-1,6-dien-1-yl-[11-(3-ethoxypropoxy)undecyl]-ethyl-methyl-λ4-sulfane
PubChem CID162744471
Molecular FormulaC26H50O2S
Molecular Weight426.75 g/mol
Exact Mass426.35
IUPAC Namecyclohepta-1,6-dien-1-yl-[11-(3-ethoxypropoxy)undecyl]-ethyl-methyl-λ4-sulfane
SMILESCCOCCCOCCCCCCCCCCCS(C)(CC)C1=CCCCC=C1
InChIInChI=1S/C26H50O2S/c1-4-27-23-19-24-28-22-17-13-9-7-6-8-10-14-18-25-29(3,5-2)26-20-15-11-12-16-21-26/h15,20-21H,4-14,16-19,22-25H2,1-3H3
InChIKeyZGQHDVOTTQVUAD-UHFFFAOYSA-N
XLogP8.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.75
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohepta-1,6-dien-1-yl-[11-(3-ethoxypropoxy)undecyl]-ethyl-methyl-λ4-sulfane?
The IUPAC name of cyclohepta-1,6-dien-1-yl-[11-(3-ethoxypropoxy)undecyl]-ethyl-methyl-λ4-sulfane (CID 162744471) is cyclohepta-1,6-dien-1-yl-[11-(3-ethoxypropoxy)undecyl]-ethyl-methyl-λ4-sulfane.
What is the SMILES notation for cyclohepta-1,6-dien-1-yl-[11-(3-ethoxypropoxy)undecyl]-ethyl-methyl-λ4-sulfane?
The canonical SMILES for cyclohepta-1,6-dien-1-yl-[11-(3-ethoxypropoxy)undecyl]-ethyl-methyl-λ4-sulfane is CCOCCCOCCCCCCCCCCCS(C)(CC)C1=CCCCC=C1.
What is the InChIKey of cyclohepta-1,6-dien-1-yl-[11-(3-ethoxypropoxy)undecyl]-ethyl-methyl-λ4-sulfane?
The InChIKey is ZGQHDVOTTQVUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O2S/c1-4-27-23-19-24-28-22-17-13-9-7-6-8-10-14-18-25-29(3,5-2)26-20-15-11-12-16-21-26/h15,20-21H,4-14,16-19,22-25H2,1-3H3.
What are the key properties of cyclohepta-1,6-dien-1-yl-[11-(3-ethoxypropoxy)undecyl]-ethyl-methyl-λ4-sulfane?
cyclohepta-1,6-dien-1-yl-[11-(3-ethoxypropoxy)undecyl]-ethyl-methyl-λ4-sulfane has a molecular weight of 426.75 g/mol, XLogP of 8.02, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-1,6-dien-1-yl-[11-(3-ethoxypropoxy)undecyl]-ethyl-methyl-λ4-sulfane is sourced from PubChem (CID 162744471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).