3,7,11-trimethyl-3-methylsulfanyldodeca-1,6,10-triene

C16H28S — CID 54544513

IUPAC3,7,11-trimethyl-3-methylsulfanyldodeca-1,6,10-triene
SMILESC=CC(C)(CCC=C(C)CCC=C(C)C)SC
InChIInChI=1S/C16H28S/c1-7-16(5,17-6)13-9-12-15(4)11-8-10-14(2)3/h7,10,12H,1,8-9,11,13H2,2-6H3
InChIKeyZFOZFCHJLRQHOZ-UHFFFAOYSA-N
MW252.47 g/mol
LogP5.77
Rot. Bonds8

About 3,7,11-trimethyl-3-methylsulfanyldodeca-1,6,10-triene

3,7,11-trimethyl-3-methylsulfanyldodeca-1,6,10-triene (PubChem CID 54544513) has the molecular formula C16H28S and a molecular weight of 252.47 g/mol. Its IUPAC name is 3,7,11-trimethyl-3-methylsulfanyldodeca-1,6,10-triene.

Molecular Properties

Compound Name3,7,11-trimethyl-3-methylsulfanyldodeca-1,6,10-triene
PubChem CID54544513
Molecular FormulaC16H28S
Molecular Weight252.47 g/mol
Exact Mass252.19
IUPAC Name3,7,11-trimethyl-3-methylsulfanyldodeca-1,6,10-triene
SMILESC=CC(C)(CCC=C(C)CCC=C(C)C)SC
InChIInChI=1S/C16H28S/c1-7-16(5,17-6)13-9-12-15(4)11-8-10-14(2)3/h7,10,12H,1,8-9,11,13H2,2-6H3
InChIKeyZFOZFCHJLRQHOZ-UHFFFAOYSA-N
XLogP5.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.47
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7,11-trimethyl-3-methylsulfanyldodeca-1,6,10-triene?
The IUPAC name of 3,7,11-trimethyl-3-methylsulfanyldodeca-1,6,10-triene (CID 54544513) is 3,7,11-trimethyl-3-methylsulfanyldodeca-1,6,10-triene.
What is the SMILES notation for 3,7,11-trimethyl-3-methylsulfanyldodeca-1,6,10-triene?
The canonical SMILES for 3,7,11-trimethyl-3-methylsulfanyldodeca-1,6,10-triene is C=CC(C)(CCC=C(C)CCC=C(C)C)SC.
What is the InChIKey of 3,7,11-trimethyl-3-methylsulfanyldodeca-1,6,10-triene?
The InChIKey is ZFOZFCHJLRQHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28S/c1-7-16(5,17-6)13-9-12-15(4)11-8-10-14(2)3/h7,10,12H,1,8-9,11,13H2,2-6H3.
What are the key properties of 3,7,11-trimethyl-3-methylsulfanyldodeca-1,6,10-triene?
3,7,11-trimethyl-3-methylsulfanyldodeca-1,6,10-triene has a molecular weight of 252.47 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11-trimethyl-3-methylsulfanyldodeca-1,6,10-triene is sourced from PubChem (CID 54544513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).