[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dimethoxyphenyl] trifluoromethanesulfonate

C19H25F3O5S — CID 71619641

IUPAC[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dimethoxyphenyl] trifluoromethanesulfonate
SMILESCOc1ccc(OC)c(OS(=O)(=O)C(F)(F)F)c1C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C19H25F3O5S/c1-13(2)7-6-8-14(3)9-10-15-16(25-4)11-12-17(26-5)18(15)27-28(23,24)19(20,21)22/h7,9,11-12H,6,8,10H2,1-5H3/b14-9+
InChIKeyVICGLGGTBJJZLO-NTEUORMPSA-N
MW422.47 g/mol
LogP5.17
Rot. Bonds9

About [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dimethoxyphenyl] trifluoromethanesulfonate

[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dimethoxyphenyl] trifluoromethanesulfonate (PubChem CID 71619641) has the molecular formula C19H25F3O5S and a molecular weight of 422.47 g/mol. Its IUPAC name is [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dimethoxyphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dimethoxyphenyl] trifluoromethanesulfonate
PubChem CID71619641
Molecular FormulaC19H25F3O5S
Molecular Weight422.47 g/mol
Exact Mass422.14
IUPAC Name[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dimethoxyphenyl] trifluoromethanesulfonate
SMILESCOc1ccc(OC)c(OS(=O)(=O)C(F)(F)F)c1C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C19H25F3O5S/c1-13(2)7-6-8-14(3)9-10-15-16(25-4)11-12-17(26-5)18(15)27-28(23,24)19(20,21)22/h7,9,11-12H,6,8,10H2,1-5H3/b14-9+
InChIKeyVICGLGGTBJJZLO-NTEUORMPSA-N
XLogP5.17
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.47
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dimethoxyphenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dimethoxyphenyl] trifluoromethanesulfonate (CID 71619641) is [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dimethoxyphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dimethoxyphenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dimethoxyphenyl] trifluoromethanesulfonate is COc1ccc(OC)c(OS(=O)(=O)C(F)(F)F)c1C/C=C(\C)CCC=C(C)C.
What is the InChIKey of [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dimethoxyphenyl] trifluoromethanesulfonate?
The InChIKey is VICGLGGTBJJZLO-NTEUORMPSA-N. The full InChI is InChI=1S/C19H25F3O5S/c1-13(2)7-6-8-14(3)9-10-15-16(25-4)11-12-17(26-5)18(15)27-28(23,24)19(20,21)22/h7,9,11-12H,6,8,10H2,1-5H3/b14-9+.
What are the key properties of [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dimethoxyphenyl] trifluoromethanesulfonate?
[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dimethoxyphenyl] trifluoromethanesulfonate has a molecular weight of 422.47 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dimethoxyphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 71619641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).