ethane;2-[(3E,5Z)-8-ethenylundeca-3,5,8-trien-4-yl]-5-methyl-1,3,4-oxadiazole

C18H28N2O — CID 142996586

IUPACethane;2-[(3E,5Z)-8-ethenylundeca-3,5,8-trien-4-yl]-5-methyl-1,3,4-oxadiazole
SMILESC=CC(=CCC)C/C=C\C(=C/CC)c1nnc(C)o1.CC
InChIInChI=1S/C16H22N2O.C2H6/c1-5-9-14(7-3)11-8-12-15(10-6-2)16-18-17-13(4)19-16;1-2/h7-10,12H,3,5-6,11H2,1-2,4H3;1-2H3/b12-8-,14-9?,15-10+;
InChIKeyAYCCBUPZIAEOAA-SDTVOPMVSA-N
MW288.43 g/mol
LogP5.67
Rot. Bonds7

About ethane;2-[(3E,5Z)-8-ethenylundeca-3,5,8-trien-4-yl]-5-methyl-1,3,4-oxadiazole

ethane;2-[(3E,5Z)-8-ethenylundeca-3,5,8-trien-4-yl]-5-methyl-1,3,4-oxadiazole (PubChem CID 142996586) has the molecular formula C18H28N2O and a molecular weight of 288.43 g/mol. Its IUPAC name is ethane;2-[(3E,5Z)-8-ethenylundeca-3,5,8-trien-4-yl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Nameethane;2-[(3E,5Z)-8-ethenylundeca-3,5,8-trien-4-yl]-5-methyl-1,3,4-oxadiazole
PubChem CID142996586
Molecular FormulaC18H28N2O
Molecular Weight288.43 g/mol
Exact Mass288.22
IUPAC Nameethane;2-[(3E,5Z)-8-ethenylundeca-3,5,8-trien-4-yl]-5-methyl-1,3,4-oxadiazole
SMILESC=CC(=CCC)C/C=C\C(=C/CC)c1nnc(C)o1.CC
InChIInChI=1S/C16H22N2O.C2H6/c1-5-9-14(7-3)11-8-12-15(10-6-2)16-18-17-13(4)19-16;1-2/h7-10,12H,3,5-6,11H2,1-2,4H3;1-2H3/b12-8-,14-9?,15-10+;
InChIKeyAYCCBUPZIAEOAA-SDTVOPMVSA-N
XLogP5.67
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.43
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;2-[(3E,5Z)-8-ethenylundeca-3,5,8-trien-4-yl]-5-methyl-1,3,4-oxadiazole with MolForge

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Related Compounds

2-[(2Z,4E)-4-bromo-1-fluorohepta-2,4,6-trien-3-yl]-5-methyl-1,3,4-oxadiazole
CID 146589116
2-(4-Ethylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 170057086
2-(difluoromethyl)-5-[(Z)-pent-2-en-2-yl]-1,3,4-oxadiazole
CID 133679312
2-[(2E,4Z)-6-fluoro-6-methylhepta-2,4-dien-3-yl]-5-methyl-1,3,4-oxadiazole
CID 143331096
2-(difluoromethyl)-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,3,4-oxadiazole
CID 162722599
2-(difluoromethyl)-5-[(2E,4E)-5-methylhepta-2,4-dien-2-yl]-1,3,4-oxadiazole
CID 170733959
2-Cyclohexa-1,5-dien-1-yl-5-methyl-1,3,4-oxadiazole
CID 17955419
Lithium 2-methyl-5-phenyl-1,3,4-oxadiazole
CID 59501365
2-Ethyl-5-(4-methoxycyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole
CID 70911400
(2E,4E)-2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)hepta-2,4,6-trienoic acid
CID 87693694
2-(Chloromethyl)-5-(4-methylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole
CID 89004105
CID 89095376
CID 89095376

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(3E,5Z)-8-ethenylundeca-3,5,8-trien-4-yl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of ethane;2-[(3E,5Z)-8-ethenylundeca-3,5,8-trien-4-yl]-5-methyl-1,3,4-oxadiazole (CID 142996586) is ethane;2-[(3E,5Z)-8-ethenylundeca-3,5,8-trien-4-yl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for ethane;2-[(3E,5Z)-8-ethenylundeca-3,5,8-trien-4-yl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for ethane;2-[(3E,5Z)-8-ethenylundeca-3,5,8-trien-4-yl]-5-methyl-1,3,4-oxadiazole is C=CC(=CCC)C/C=C\C(=C/CC)c1nnc(C)o1.CC.
What is the InChIKey of ethane;2-[(3E,5Z)-8-ethenylundeca-3,5,8-trien-4-yl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is AYCCBUPZIAEOAA-SDTVOPMVSA-N. The full InChI is InChI=1S/C16H22N2O.C2H6/c1-5-9-14(7-3)11-8-12-15(10-6-2)16-18-17-13(4)19-16;1-2/h7-10,12H,3,5-6,11H2,1-2,4H3;1-2H3/b12-8-,14-9?,15-10+;.
What are the key properties of ethane;2-[(3E,5Z)-8-ethenylundeca-3,5,8-trien-4-yl]-5-methyl-1,3,4-oxadiazole?
ethane;2-[(3E,5Z)-8-ethenylundeca-3,5,8-trien-4-yl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 288.43 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(3E,5Z)-8-ethenylundeca-3,5,8-trien-4-yl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 142996586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).