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

C17H22N2O2 — CID 54769846

IUPAC3-[(1E)-2,6-dimethylhepta-1,5-dienyl]-5-methyl-5-pyridin-2-yl-1,4,2-dioxazole
SMILESCC(C)=CCC/C(C)=C/C1=NOC(C)(c2ccccn2)O1
InChIInChI=1S/C17H22N2O2/c1-13(2)8-7-9-14(3)12-16-19-21-17(4,20-16)15-10-5-6-11-18-15/h5-6,8,10-12H,7,9H2,1-4H3/b14-12+
InChIKeyLAQILMUUHCCXCK-WYMLVPIESA-N
MW286.38 g/mol
LogP4.31
Rot. Bonds5

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

3-[(1E)-2,6-dimethylhepta-1,5-dienyl]-5-methyl-5-pyridin-2-yl-1,4,2-dioxazole (PubChem CID 54769846) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-[(1E)-2,6-dimethylhepta-1,5-dienyl]-5-methyl-5-pyridin-2-yl-1,4,2-dioxazole.

Molecular Properties

Compound Name3-[(1E)-2,6-dimethylhepta-1,5-dienyl]-5-methyl-5-pyridin-2-yl-1,4,2-dioxazole
PubChem CID54769846
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name3-[(1E)-2,6-dimethylhepta-1,5-dienyl]-5-methyl-5-pyridin-2-yl-1,4,2-dioxazole
SMILESCC(C)=CCC/C(C)=C/C1=NOC(C)(c2ccccn2)O1
InChIInChI=1S/C17H22N2O2/c1-13(2)8-7-9-14(3)12-16-19-21-17(4,20-16)15-10-5-6-11-18-15/h5-6,8,10-12H,7,9H2,1-4H3/b14-12+
InChIKeyLAQILMUUHCCXCK-WYMLVPIESA-N
XLogP4.31
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 54.31
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-methyl-5-pyridin-2-yl-1,4,2-dioxazole?
The IUPAC name of 3-[(1E)-2,6-dimethylhepta-1,5-dienyl]-5-methyl-5-pyridin-2-yl-1,4,2-dioxazole (CID 54769846) is 3-[(1E)-2,6-dimethylhepta-1,5-dienyl]-5-methyl-5-pyridin-2-yl-1,4,2-dioxazole.
What is the SMILES notation for 3-[(1E)-2,6-dimethylhepta-1,5-dienyl]-5-methyl-5-pyridin-2-yl-1,4,2-dioxazole?
The canonical SMILES for 3-[(1E)-2,6-dimethylhepta-1,5-dienyl]-5-methyl-5-pyridin-2-yl-1,4,2-dioxazole is CC(C)=CCC/C(C)=C/C1=NOC(C)(c2ccccn2)O1.
What is the InChIKey of 3-[(1E)-2,6-dimethylhepta-1,5-dienyl]-5-methyl-5-pyridin-2-yl-1,4,2-dioxazole?
The InChIKey is LAQILMUUHCCXCK-WYMLVPIESA-N. The full InChI is InChI=1S/C17H22N2O2/c1-13(2)8-7-9-14(3)12-16-19-21-17(4,20-16)15-10-5-6-11-18-15/h5-6,8,10-12H,7,9H2,1-4H3/b14-12+.
What are the key properties of 3-[(1E)-2,6-dimethylhepta-1,5-dienyl]-5-methyl-5-pyridin-2-yl-1,4,2-dioxazole?
3-[(1E)-2,6-dimethylhepta-1,5-dienyl]-5-methyl-5-pyridin-2-yl-1,4,2-dioxazole has a molecular weight of 286.38 g/mol, XLogP of 4.31, 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-methyl-5-pyridin-2-yl-1,4,2-dioxazole is sourced from PubChem (CID 54769846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).