ethane;2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-5-[(2E)-6-methylocta-2,4,7-trien-2-yl]-1,3,4-oxadiazole

C21H30N2O — CID 142995525

IUPACethane;2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-5-[(2E)-6-methylocta-2,4,7-trien-2-yl]-1,3,4-oxadiazole
SMILESC=C/C(C)=C\C=C(/C)c1nnc(/C(C)=C/C=CC(C)C=C)o1.CC
InChIInChI=1S/C19H24N2O.C2H6/c1-7-14(3)10-9-11-16(5)18-20-21-19(22-18)17(6)13-12-15(4)8-2;1-2/h7-14H,1-2H2,3-6H3;1-2H3/b10-9?,15-12-,16-11+,17-13+;
InChIKeyUBWOXELQCUKVJV-FKZVUPBOSA-N
MW326.48 g/mol
LogP6.41
Rot. Bonds7

About ethane;2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-5-[(2E)-6-methylocta-2,4,7-trien-2-yl]-1,3,4-oxadiazole

ethane;2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-5-[(2E)-6-methylocta-2,4,7-trien-2-yl]-1,3,4-oxadiazole (PubChem CID 142995525) has the molecular formula C21H30N2O and a molecular weight of 326.48 g/mol. Its IUPAC name is ethane;2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-5-[(2E)-6-methylocta-2,4,7-trien-2-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Nameethane;2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-5-[(2E)-6-methylocta-2,4,7-trien-2-yl]-1,3,4-oxadiazole
PubChem CID142995525
Molecular FormulaC21H30N2O
Molecular Weight326.48 g/mol
Exact Mass326.24
IUPAC Nameethane;2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-5-[(2E)-6-methylocta-2,4,7-trien-2-yl]-1,3,4-oxadiazole
SMILESC=C/C(C)=C\C=C(/C)c1nnc(/C(C)=C/C=CC(C)C=C)o1.CC
InChIInChI=1S/C19H24N2O.C2H6/c1-7-14(3)10-9-11-16(5)18-20-21-19(22-18)17(6)13-12-15(4)8-2;1-2/h7-14H,1-2H2,3-6H3;1-2H3/b10-9?,15-12-,16-11+,17-13+;
InChIKeyUBWOXELQCUKVJV-FKZVUPBOSA-N
XLogP6.41
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 56.41
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;2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-5-[(2E)-6-methylocta-2,4,7-trien-2-yl]-1,3,4-oxadiazole?
The IUPAC name of ethane;2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-5-[(2E)-6-methylocta-2,4,7-trien-2-yl]-1,3,4-oxadiazole (CID 142995525) is ethane;2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-5-[(2E)-6-methylocta-2,4,7-trien-2-yl]-1,3,4-oxadiazole.
What is the SMILES notation for ethane;2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-5-[(2E)-6-methylocta-2,4,7-trien-2-yl]-1,3,4-oxadiazole?
The canonical SMILES for ethane;2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-5-[(2E)-6-methylocta-2,4,7-trien-2-yl]-1,3,4-oxadiazole is C=C/C(C)=C\C=C(/C)c1nnc(/C(C)=C/C=CC(C)C=C)o1.CC.
What is the InChIKey of ethane;2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-5-[(2E)-6-methylocta-2,4,7-trien-2-yl]-1,3,4-oxadiazole?
The InChIKey is UBWOXELQCUKVJV-FKZVUPBOSA-N. The full InChI is InChI=1S/C19H24N2O.C2H6/c1-7-14(3)10-9-11-16(5)18-20-21-19(22-18)17(6)13-12-15(4)8-2;1-2/h7-14H,1-2H2,3-6H3;1-2H3/b10-9?,15-12-,16-11+,17-13+;.
What are the key properties of ethane;2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-5-[(2E)-6-methylocta-2,4,7-trien-2-yl]-1,3,4-oxadiazole?
ethane;2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-5-[(2E)-6-methylocta-2,4,7-trien-2-yl]-1,3,4-oxadiazole has a molecular weight of 326.48 g/mol, XLogP of 6.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-5-[(2E)-6-methylocta-2,4,7-trien-2-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 142995525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).