5-but-2-en-2-yl-2-methylsulfanylundeca-3,5,7-triene

C16H26S — CID 123353264

IUPAC5-but-2-en-2-yl-2-methylsulfanylundeca-3,5,7-triene
SMILESCC=C(C)C(C=CC(C)SC)=CC=CCCC
InChIInChI=1S/C16H26S/c1-6-8-9-10-11-16(14(3)7-2)13-12-15(4)17-5/h7,9-13,15H,6,8H2,1-5H3
InChIKeyHZEFHUPAXMKSTP-UHFFFAOYSA-N
MW250.45 g/mol
LogP5.54
Rot. Bonds7

About 5-but-2-en-2-yl-2-methylsulfanylundeca-3,5,7-triene

5-but-2-en-2-yl-2-methylsulfanylundeca-3,5,7-triene (PubChem CID 123353264) has the molecular formula C16H26S and a molecular weight of 250.45 g/mol. Its IUPAC name is 5-but-2-en-2-yl-2-methylsulfanylundeca-3,5,7-triene.

Molecular Properties

Compound Name5-but-2-en-2-yl-2-methylsulfanylundeca-3,5,7-triene
PubChem CID123353264
Molecular FormulaC16H26S
Molecular Weight250.45 g/mol
Exact Mass250.18
IUPAC Name5-but-2-en-2-yl-2-methylsulfanylundeca-3,5,7-triene
SMILESCC=C(C)C(C=CC(C)SC)=CC=CCCC
InChIInChI=1S/C16H26S/c1-6-8-9-10-11-16(14(3)7-2)13-12-15(4)17-5/h7,9-13,15H,6,8H2,1-5H3
InChIKeyHZEFHUPAXMKSTP-UHFFFAOYSA-N
XLogP5.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.45
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-but-2-en-2-yl-2-methylsulfanylundeca-3,5,7-triene 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 5-but-2-en-2-yl-2-methylsulfanylundeca-3,5,7-triene?
The IUPAC name of 5-but-2-en-2-yl-2-methylsulfanylundeca-3,5,7-triene (CID 123353264) is 5-but-2-en-2-yl-2-methylsulfanylundeca-3,5,7-triene.
What is the SMILES notation for 5-but-2-en-2-yl-2-methylsulfanylundeca-3,5,7-triene?
The canonical SMILES for 5-but-2-en-2-yl-2-methylsulfanylundeca-3,5,7-triene is CC=C(C)C(C=CC(C)SC)=CC=CCCC.
What is the InChIKey of 5-but-2-en-2-yl-2-methylsulfanylundeca-3,5,7-triene?
The InChIKey is HZEFHUPAXMKSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26S/c1-6-8-9-10-11-16(14(3)7-2)13-12-15(4)17-5/h7,9-13,15H,6,8H2,1-5H3.
What are the key properties of 5-but-2-en-2-yl-2-methylsulfanylundeca-3,5,7-triene?
5-but-2-en-2-yl-2-methylsulfanylundeca-3,5,7-triene has a molecular weight of 250.45 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-2-en-2-yl-2-methylsulfanylundeca-3,5,7-triene is sourced from PubChem (CID 123353264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).