2-methyl-5-(5-methylocta-1,3,5-trien-2-yl)-1,3,4-oxadiazole

C12H16N2O — CID 123504577

IUPAC2-methyl-5-(5-methylocta-1,3,5-trien-2-yl)-1,3,4-oxadiazole
SMILESC=C(C=CC(C)=CCC)c1nnc(C)o1
InChIInChI=1S/C12H16N2O/c1-5-6-9(2)7-8-10(3)12-14-13-11(4)15-12/h6-8H,3,5H2,1-2,4H3
InChIKeyYSEFQPLOXZRSFS-UHFFFAOYSA-N
MW204.27 g/mol
LogP3.30
Rot. Bonds4

About 2-methyl-5-(5-methylocta-1,3,5-trien-2-yl)-1,3,4-oxadiazole

2-methyl-5-(5-methylocta-1,3,5-trien-2-yl)-1,3,4-oxadiazole (PubChem CID 123504577) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-methyl-5-(5-methylocta-1,3,5-trien-2-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methyl-5-(5-methylocta-1,3,5-trien-2-yl)-1,3,4-oxadiazole
PubChem CID123504577
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name2-methyl-5-(5-methylocta-1,3,5-trien-2-yl)-1,3,4-oxadiazole
SMILESC=C(C=CC(C)=CCC)c1nnc(C)o1
InChIInChI=1S/C12H16N2O/c1-5-6-9(2)7-8-10(3)12-14-13-11(4)15-12/h6-8H,3,5H2,1-2,4H3
InChIKeyYSEFQPLOXZRSFS-UHFFFAOYSA-N
XLogP3.30
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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 2-methyl-5-(5-methylocta-1,3,5-trien-2-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-methyl-5-(5-methylocta-1,3,5-trien-2-yl)-1,3,4-oxadiazole (CID 123504577) is 2-methyl-5-(5-methylocta-1,3,5-trien-2-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-methyl-5-(5-methylocta-1,3,5-trien-2-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-methyl-5-(5-methylocta-1,3,5-trien-2-yl)-1,3,4-oxadiazole is C=C(C=CC(C)=CCC)c1nnc(C)o1.
What is the InChIKey of 2-methyl-5-(5-methylocta-1,3,5-trien-2-yl)-1,3,4-oxadiazole?
The InChIKey is YSEFQPLOXZRSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-5-6-9(2)7-8-10(3)12-14-13-11(4)15-12/h6-8H,3,5H2,1-2,4H3.
What are the key properties of 2-methyl-5-(5-methylocta-1,3,5-trien-2-yl)-1,3,4-oxadiazole?
2-methyl-5-(5-methylocta-1,3,5-trien-2-yl)-1,3,4-oxadiazole has a molecular weight of 204.27 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(5-methylocta-1,3,5-trien-2-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 123504577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).