2-ethyl-5-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-2-yl]-1,3,4-oxadiazole

C13H18N2O — CID 143043509

IUPAC2-ethyl-5-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-2-yl]-1,3,4-oxadiazole
SMILESC/C=C\C(C)=C/C=C(\C)c1nnc(CC)o1
InChIInChI=1S/C13H18N2O/c1-5-7-10(3)8-9-11(4)13-15-14-12(6-2)16-13/h5,7-9H,6H2,1-4H3/b7-5-,10-8-,11-9+
InChIKeyGPAYZDBRGZRMAD-IZYYEFCUSA-N
MW218.30 g/mol
LogP3.56
Rot. Bonds4

About 2-ethyl-5-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-2-yl]-1,3,4-oxadiazole

2-ethyl-5-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-2-yl]-1,3,4-oxadiazole (PubChem CID 143043509) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-ethyl-5-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-2-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-ethyl-5-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-2-yl]-1,3,4-oxadiazole
PubChem CID143043509
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2-ethyl-5-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-2-yl]-1,3,4-oxadiazole
SMILESC/C=C\C(C)=C/C=C(\C)c1nnc(CC)o1
InChIInChI=1S/C13H18N2O/c1-5-7-10(3)8-9-11(4)13-15-14-12(6-2)16-13/h5,7-9H,6H2,1-4H3/b7-5-,10-8-,11-9+
InChIKeyGPAYZDBRGZRMAD-IZYYEFCUSA-N
XLogP3.56
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.56
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-ethyl-5-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-2-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-ethyl-5-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-2-yl]-1,3,4-oxadiazole (CID 143043509) is 2-ethyl-5-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-2-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-ethyl-5-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-2-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-ethyl-5-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-2-yl]-1,3,4-oxadiazole is C/C=C\C(C)=C/C=C(\C)c1nnc(CC)o1.
What is the InChIKey of 2-ethyl-5-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-2-yl]-1,3,4-oxadiazole?
The InChIKey is GPAYZDBRGZRMAD-IZYYEFCUSA-N. The full InChI is InChI=1S/C13H18N2O/c1-5-7-10(3)8-9-11(4)13-15-14-12(6-2)16-13/h5,7-9H,6H2,1-4H3/b7-5-,10-8-,11-9+.
What are the key properties of 2-ethyl-5-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-2-yl]-1,3,4-oxadiazole?
2-ethyl-5-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-2-yl]-1,3,4-oxadiazole has a molecular weight of 218.30 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-2-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 143043509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).