ethane;ethene;2-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole

C16H28N2O — CID 143701297

IUPACethane;ethene;2-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole
SMILESC=C.C=C/C=C(\C=C)c1nnc(CC)o1.CC.CC
InChIInChI=1S/C10H12N2O.2C2H6.C2H4/c1-4-7-8(5-2)10-12-11-9(6-3)13-10;3*1-2/h4-5,7H,1-2,6H2,3H3;2*1-2H3;1-2H2/b8-7+;;;
InChIKeyMJOQENICQPFVQM-SYVONOGFSA-N
MW264.41 g/mol
LogP5.24
Rot. Bonds4

About ethane;ethene;2-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole

ethane;ethene;2-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole (PubChem CID 143701297) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is ethane;ethene;2-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Nameethane;ethene;2-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole
PubChem CID143701297
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Nameethane;ethene;2-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole
SMILESC=C.C=C/C=C(\C=C)c1nnc(CC)o1.CC.CC
InChIInChI=1S/C10H12N2O.2C2H6.C2H4/c1-4-7-8(5-2)10-12-11-9(6-3)13-10;3*1-2/h4-5,7H,1-2,6H2,3H3;2*1-2H3;1-2H2/b8-7+;;;
InChIKeyMJOQENICQPFVQM-SYVONOGFSA-N
XLogP5.24
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.41
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;ethene;2-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole?
The IUPAC name of ethane;ethene;2-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole (CID 143701297) is ethane;ethene;2-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole.
What is the SMILES notation for ethane;ethene;2-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole?
The canonical SMILES for ethane;ethene;2-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole is C=C.C=C/C=C(\C=C)c1nnc(CC)o1.CC.CC.
What is the InChIKey of ethane;ethene;2-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole?
The InChIKey is MJOQENICQPFVQM-SYVONOGFSA-N. The full InChI is InChI=1S/C10H12N2O.2C2H6.C2H4/c1-4-7-8(5-2)10-12-11-9(6-3)13-10;3*1-2/h4-5,7H,1-2,6H2,3H3;2*1-2H3;1-2H2/b8-7+;;;.
What are the key properties of ethane;ethene;2-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole?
ethane;ethene;2-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole has a molecular weight of 264.41 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;2-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 143701297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).