(2E,6E)-1-(2-methoxyethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene

C18H32OS — CID 71498427

IUPAC(2E,6E)-1-(2-methoxyethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene
SMILESCOCCSC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C18H32OS/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-14-20-15-13-19-5/h8,10,12H,6-7,9,11,13-15H2,1-5H3/b17-10+,18-12+
InChIKeyQRPMEGDVFNUVMJ-VZRGJMDUSA-N
MW296.52 g/mol
LogP5.79
Rot. Bonds11

About (2E,6E)-1-(2-methoxyethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene

(2E,6E)-1-(2-methoxyethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene (PubChem CID 71498427) has the molecular formula C18H32OS and a molecular weight of 296.52 g/mol. Its IUPAC name is (2E,6E)-1-(2-methoxyethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene.

Molecular Properties

Compound Name(2E,6E)-1-(2-methoxyethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene
PubChem CID71498427
Molecular FormulaC18H32OS
Molecular Weight296.52 g/mol
Exact Mass296.22
IUPAC Name(2E,6E)-1-(2-methoxyethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene
SMILESCOCCSC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C18H32OS/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-14-20-15-13-19-5/h8,10,12H,6-7,9,11,13-15H2,1-5H3/b17-10+,18-12+
InChIKeyQRPMEGDVFNUVMJ-VZRGJMDUSA-N
XLogP5.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.52
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-1-(2-methoxyethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene?
The IUPAC name of (2E,6E)-1-(2-methoxyethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene (CID 71498427) is (2E,6E)-1-(2-methoxyethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene.
What is the SMILES notation for (2E,6E)-1-(2-methoxyethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene?
The canonical SMILES for (2E,6E)-1-(2-methoxyethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene is COCCSC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of (2E,6E)-1-(2-methoxyethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene?
The InChIKey is QRPMEGDVFNUVMJ-VZRGJMDUSA-N. The full InChI is InChI=1S/C18H32OS/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-14-20-15-13-19-5/h8,10,12H,6-7,9,11,13-15H2,1-5H3/b17-10+,18-12+.
What are the key properties of (2E,6E)-1-(2-methoxyethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene?
(2E,6E)-1-(2-methoxyethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene has a molecular weight of 296.52 g/mol, XLogP of 5.79, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-1-(2-methoxyethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene is sourced from PubChem (CID 71498427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).