[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] methanesulfonate

C16H28O3S — CID 134880919

IUPAC[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] methanesulfonate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C\COS(C)(=O)=O
InChIInChI=1S/C16H28O3S/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-20(5,17)18/h8,10,12H,6-7,9,11,13H2,1-5H3/b15-10+,16-12-
InChIKeyKFTRGTRBHIDHOD-HDVIWIBHSA-N
MW300.46 g/mol
LogP4.38
Rot. Bonds9

About [(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] methanesulfonate

[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] methanesulfonate (PubChem CID 134880919) has the molecular formula C16H28O3S and a molecular weight of 300.46 g/mol. Its IUPAC name is [(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] methanesulfonate.

Molecular Properties

Compound Name[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] methanesulfonate
PubChem CID134880919
Molecular FormulaC16H28O3S
Molecular Weight300.46 g/mol
Exact Mass300.18
IUPAC Name[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] methanesulfonate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C\COS(C)(=O)=O
InChIInChI=1S/C16H28O3S/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-20(5,17)18/h8,10,12H,6-7,9,11,13H2,1-5H3/b15-10+,16-12-
InChIKeyKFTRGTRBHIDHOD-HDVIWIBHSA-N
XLogP4.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.46
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] methanesulfonate?
The IUPAC name of [(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] methanesulfonate (CID 134880919) is [(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] methanesulfonate.
What is the SMILES notation for [(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] methanesulfonate?
The canonical SMILES for [(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] methanesulfonate is CC(C)=CCC/C(C)=C/CC/C(C)=C\COS(C)(=O)=O.
What is the InChIKey of [(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] methanesulfonate?
The InChIKey is KFTRGTRBHIDHOD-HDVIWIBHSA-N. The full InChI is InChI=1S/C16H28O3S/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-20(5,17)18/h8,10,12H,6-7,9,11,13H2,1-5H3/b15-10+,16-12-.
What are the key properties of [(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] methanesulfonate?
[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] methanesulfonate has a molecular weight of 300.46 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] methanesulfonate is sourced from PubChem (CID 134880919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).