3-[(1E)-2,6-dimethylhepta-1,5-dienyl]-5-thiophen-2-yl-1,4,2-dioxazole

C15H19NO2S — CID 54769851

IUPAC3-[(1E)-2,6-dimethylhepta-1,5-dienyl]-5-thiophen-2-yl-1,4,2-dioxazole
SMILESCC(C)=CCC/C(C)=C/C1=NOC(c2cccs2)O1
InChIInChI=1S/C15H19NO2S/c1-11(2)6-4-7-12(3)10-14-16-18-15(17-14)13-8-5-9-19-13/h5-6,8-10,15H,4,7H2,1-3H3/b12-10+
InChIKeyAYGIYNVCOBTMHA-ZRDIBKRKSA-N
MW277.39 g/mol
LogP4.80
Rot. Bonds5

About 3-[(1E)-2,6-dimethylhepta-1,5-dienyl]-5-thiophen-2-yl-1,4,2-dioxazole

3-[(1E)-2,6-dimethylhepta-1,5-dienyl]-5-thiophen-2-yl-1,4,2-dioxazole (PubChem CID 54769851) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is 3-[(1E)-2,6-dimethylhepta-1,5-dienyl]-5-thiophen-2-yl-1,4,2-dioxazole.

Molecular Properties

Compound Name3-[(1E)-2,6-dimethylhepta-1,5-dienyl]-5-thiophen-2-yl-1,4,2-dioxazole
PubChem CID54769851
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Name3-[(1E)-2,6-dimethylhepta-1,5-dienyl]-5-thiophen-2-yl-1,4,2-dioxazole
SMILESCC(C)=CCC/C(C)=C/C1=NOC(c2cccs2)O1
InChIInChI=1S/C15H19NO2S/c1-11(2)6-4-7-12(3)10-14-16-18-15(17-14)13-8-5-9-19-13/h5-6,8-10,15H,4,7H2,1-3H3/b12-10+
InChIKeyAYGIYNVCOBTMHA-ZRDIBKRKSA-N
XLogP4.80
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(1E)-2,6-dimethylhepta-1,5-dienyl]-5-thiophen-2-yl-1,4,2-dioxazole?
The IUPAC name of 3-[(1E)-2,6-dimethylhepta-1,5-dienyl]-5-thiophen-2-yl-1,4,2-dioxazole (CID 54769851) is 3-[(1E)-2,6-dimethylhepta-1,5-dienyl]-5-thiophen-2-yl-1,4,2-dioxazole.
What is the SMILES notation for 3-[(1E)-2,6-dimethylhepta-1,5-dienyl]-5-thiophen-2-yl-1,4,2-dioxazole?
The canonical SMILES for 3-[(1E)-2,6-dimethylhepta-1,5-dienyl]-5-thiophen-2-yl-1,4,2-dioxazole is CC(C)=CCC/C(C)=C/C1=NOC(c2cccs2)O1.
What is the InChIKey of 3-[(1E)-2,6-dimethylhepta-1,5-dienyl]-5-thiophen-2-yl-1,4,2-dioxazole?
The InChIKey is AYGIYNVCOBTMHA-ZRDIBKRKSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-11(2)6-4-7-12(3)10-14-16-18-15(17-14)13-8-5-9-19-13/h5-6,8-10,15H,4,7H2,1-3H3/b12-10+.
What are the key properties of 3-[(1E)-2,6-dimethylhepta-1,5-dienyl]-5-thiophen-2-yl-1,4,2-dioxazole?
3-[(1E)-2,6-dimethylhepta-1,5-dienyl]-5-thiophen-2-yl-1,4,2-dioxazole has a molecular weight of 277.39 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E)-2,6-dimethylhepta-1,5-dienyl]-5-thiophen-2-yl-1,4,2-dioxazole is sourced from PubChem (CID 54769851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).