3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-methyl-1,2,4-oxadiazole

C12H16N2O — CID 138534842

IUPAC3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-methyl-1,2,4-oxadiazole
SMILESC=C(C)/C=C(\C=C(C)C)c1noc(C)n1
InChIInChI=1S/C12H16N2O/c1-8(2)6-11(7-9(3)4)12-13-10(5)15-14-12/h6-7H,1H2,2-5H3/b11-6+
InChIKeyYIJIYKUBEGDBPB-IZZDOVSWSA-N
MW204.27 g/mol
LogP3.30
Rot. Bonds3

About 3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-methyl-1,2,4-oxadiazole

3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-methyl-1,2,4-oxadiazole (PubChem CID 138534842) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-methyl-1,2,4-oxadiazole
PubChem CID138534842
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-methyl-1,2,4-oxadiazole
SMILESC=C(C)/C=C(\C=C(C)C)c1noc(C)n1
InChIInChI=1S/C12H16N2O/c1-8(2)6-11(7-9(3)4)12-13-10(5)15-14-12/h6-7H,1H2,2-5H3/b11-6+
InChIKeyYIJIYKUBEGDBPB-IZZDOVSWSA-N
XLogP3.30
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-methyl-1,2,4-oxadiazole (CID 138534842) is 3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-methyl-1,2,4-oxadiazole is C=C(C)/C=C(\C=C(C)C)c1noc(C)n1.
What is the InChIKey of 3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is YIJIYKUBEGDBPB-IZZDOVSWSA-N. The full InChI is InChI=1S/C12H16N2O/c1-8(2)6-11(7-9(3)4)12-13-10(5)15-14-12/h6-7H,1H2,2-5H3/b11-6+.
What are the key properties of 3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-methyl-1,2,4-oxadiazole?
3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 204.27 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 138534842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).