4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(2E,4Z)-octa-2,4-dien-6-yn-3-yl]-1,2-oxazole

C18H19NO — CID 144587036

IUPAC4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(2E,4Z)-octa-2,4-dien-6-yn-3-yl]-1,2-oxazole
SMILESC=C/C=C(\C=C/C)c1conc1C(/C=C\C#CC)=C/C
InChIInChI=1S/C18H19NO/c1-5-9-10-13-15(8-4)18-17(14-20-19-18)16(11-6-2)12-7-3/h6-8,10-14H,2H2,1,3-4H3/b12-7-,13-10-,15-8+,16-11+
InChIKeyFOOQLVFQDFGOTJ-SNZJSFELSA-N
MW265.36 g/mol
LogP4.80
Rot. Bonds5

About 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(2E,4Z)-octa-2,4-dien-6-yn-3-yl]-1,2-oxazole

4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(2E,4Z)-octa-2,4-dien-6-yn-3-yl]-1,2-oxazole (PubChem CID 144587036) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(2E,4Z)-octa-2,4-dien-6-yn-3-yl]-1,2-oxazole.

Molecular Properties

Compound Name4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(2E,4Z)-octa-2,4-dien-6-yn-3-yl]-1,2-oxazole
PubChem CID144587036
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(2E,4Z)-octa-2,4-dien-6-yn-3-yl]-1,2-oxazole
SMILESC=C/C=C(\C=C/C)c1conc1C(/C=C\C#CC)=C/C
InChIInChI=1S/C18H19NO/c1-5-9-10-13-15(8-4)18-17(14-20-19-18)16(11-6-2)12-7-3/h6-8,10-14H,2H2,1,3-4H3/b12-7-,13-10-,15-8+,16-11+
InChIKeyFOOQLVFQDFGOTJ-SNZJSFELSA-N
XLogP4.80
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(2E,4Z)-octa-2,4-dien-6-yn-3-yl]-1,2-oxazole?
The IUPAC name of 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(2E,4Z)-octa-2,4-dien-6-yn-3-yl]-1,2-oxazole (CID 144587036) is 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(2E,4Z)-octa-2,4-dien-6-yn-3-yl]-1,2-oxazole.
What is the SMILES notation for 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(2E,4Z)-octa-2,4-dien-6-yn-3-yl]-1,2-oxazole?
The canonical SMILES for 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(2E,4Z)-octa-2,4-dien-6-yn-3-yl]-1,2-oxazole is C=C/C=C(\C=C/C)c1conc1C(/C=C\C#CC)=C/C.
What is the InChIKey of 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(2E,4Z)-octa-2,4-dien-6-yn-3-yl]-1,2-oxazole?
The InChIKey is FOOQLVFQDFGOTJ-SNZJSFELSA-N. The full InChI is InChI=1S/C18H19NO/c1-5-9-10-13-15(8-4)18-17(14-20-19-18)16(11-6-2)12-7-3/h6-8,10-14H,2H2,1,3-4H3/b12-7-,13-10-,15-8+,16-11+.
What are the key properties of 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(2E,4Z)-octa-2,4-dien-6-yn-3-yl]-1,2-oxazole?
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(2E,4Z)-octa-2,4-dien-6-yn-3-yl]-1,2-oxazole has a molecular weight of 265.36 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(2E,4Z)-octa-2,4-dien-6-yn-3-yl]-1,2-oxazole is sourced from PubChem (CID 144587036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).