2-[11-(3-methoxypropoxy)undecylsulfanyl]cyclohexa-1,3-diene

C21H38O2S — CID 162744405

IUPAC2-[11-(3-methoxypropoxy)undecylsulfanyl]cyclohexa-1,3-diene
SMILESCOCCCOCCCCCCCCCCCSC1=CCCC=C1
InChIInChI=1S/C21H38O2S/c1-22-17-14-19-23-18-12-7-5-3-2-4-6-8-13-20-24-21-15-10-9-11-16-21/h10,15-16H,2-9,11-14,17-20H2,1H3
InChIKeyCWJWNPZKUUTVMG-UHFFFAOYSA-N
MW354.60 g/mol
LogP6.52
Rot. Bonds17

About 2-[11-(3-methoxypropoxy)undecylsulfanyl]cyclohexa-1,3-diene

2-[11-(3-methoxypropoxy)undecylsulfanyl]cyclohexa-1,3-diene (PubChem CID 162744405) has the molecular formula C21H38O2S and a molecular weight of 354.60 g/mol. Its IUPAC name is 2-[11-(3-methoxypropoxy)undecylsulfanyl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-[11-(3-methoxypropoxy)undecylsulfanyl]cyclohexa-1,3-diene
PubChem CID162744405
Molecular FormulaC21H38O2S
Molecular Weight354.60 g/mol
Exact Mass354.26
IUPAC Name2-[11-(3-methoxypropoxy)undecylsulfanyl]cyclohexa-1,3-diene
SMILESCOCCCOCCCCCCCCCCCSC1=CCCC=C1
InChIInChI=1S/C21H38O2S/c1-22-17-14-19-23-18-12-7-5-3-2-4-6-8-13-20-24-21-15-10-9-11-16-21/h10,15-16H,2-9,11-14,17-20H2,1H3
InChIKeyCWJWNPZKUUTVMG-UHFFFAOYSA-N
XLogP6.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.60
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[11-(3-methoxypropoxy)undecylsulfanyl]cyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[11-(3-methoxypropoxy)undecylsulfanyl]cyclohexa-1,3-diene?
The IUPAC name of 2-[11-(3-methoxypropoxy)undecylsulfanyl]cyclohexa-1,3-diene (CID 162744405) is 2-[11-(3-methoxypropoxy)undecylsulfanyl]cyclohexa-1,3-diene.
What is the SMILES notation for 2-[11-(3-methoxypropoxy)undecylsulfanyl]cyclohexa-1,3-diene?
The canonical SMILES for 2-[11-(3-methoxypropoxy)undecylsulfanyl]cyclohexa-1,3-diene is COCCCOCCCCCCCCCCCSC1=CCCC=C1.
What is the InChIKey of 2-[11-(3-methoxypropoxy)undecylsulfanyl]cyclohexa-1,3-diene?
The InChIKey is CWJWNPZKUUTVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O2S/c1-22-17-14-19-23-18-12-7-5-3-2-4-6-8-13-20-24-21-15-10-9-11-16-21/h10,15-16H,2-9,11-14,17-20H2,1H3.
What are the key properties of 2-[11-(3-methoxypropoxy)undecylsulfanyl]cyclohexa-1,3-diene?
2-[11-(3-methoxypropoxy)undecylsulfanyl]cyclohexa-1,3-diene has a molecular weight of 354.60 g/mol, XLogP of 6.52, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-(3-methoxypropoxy)undecylsulfanyl]cyclohexa-1,3-diene is sourced from PubChem (CID 162744405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).