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

C13H20N2O — CID 143765527

IUPACethane;2-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,3,4-oxadiazole
SMILESC=C/C(=C\C=C(C)C)c1nnc(C)o1.CC
InChIInChI=1S/C11H14N2O.C2H6/c1-5-10(7-6-8(2)3)11-13-12-9(4)14-11;1-2/h5-7H,1H2,2-4H3;1-2H3/b10-7+;
InChIKeyYLBIHHBHNWXQMU-HCUGZAAXSA-N
MW220.32 g/mol
LogP3.94
Rot. Bonds3

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

ethane;2-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,3,4-oxadiazole (PubChem CID 143765527) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is ethane;2-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Nameethane;2-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,3,4-oxadiazole
PubChem CID143765527
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Nameethane;2-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,3,4-oxadiazole
SMILESC=C/C(=C\C=C(C)C)c1nnc(C)o1.CC
InChIInChI=1S/C11H14N2O.C2H6/c1-5-10(7-6-8(2)3)11-13-12-9(4)14-11;1-2/h5-7H,1H2,2-4H3;1-2H3/b10-7+;
InChIKeyYLBIHHBHNWXQMU-HCUGZAAXSA-N
XLogP3.94
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 53.94
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 ethane;2-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,3,4-oxadiazole?
The IUPAC name of ethane;2-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,3,4-oxadiazole (CID 143765527) is ethane;2-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,3,4-oxadiazole.
What is the SMILES notation for ethane;2-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,3,4-oxadiazole?
The canonical SMILES for ethane;2-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,3,4-oxadiazole is C=C/C(=C\C=C(C)C)c1nnc(C)o1.CC.
What is the InChIKey of ethane;2-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,3,4-oxadiazole?
The InChIKey is YLBIHHBHNWXQMU-HCUGZAAXSA-N. The full InChI is InChI=1S/C11H14N2O.C2H6/c1-5-10(7-6-8(2)3)11-13-12-9(4)14-11;1-2/h5-7H,1H2,2-4H3;1-2H3/b10-7+;.
What are the key properties of ethane;2-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,3,4-oxadiazole?
ethane;2-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,3,4-oxadiazole has a molecular weight of 220.32 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 143765527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).