(4E,5E)-4,5-di(ethylidene)-1,3-oxazole;ethane;prop-1-yne

C₁₂H₁₉NO — CID 144982538

About (4E,5E)-4,5-di(ethylidene)-1,3-oxazole;ethane;prop-1-yne

(4E,5E)-4,5-di(ethylidene)-1,3-oxazole;ethane;prop-1-yne (PubChem CID 144982538) has the molecular formula C₁₂H₁₉NO and a molecular weight of 193.29 g/mol. Its IUPAC name is (4E,5E)-4,5-di(ethylidene)-1,3-oxazole;ethane;prop-1-yne.

Molecular Properties

• Compound Name: (4E,5E)-4,5-di(ethylidene)-1,3-oxazole;ethane;prop-1-yne
• PubChem CID: 144982538
• Molecular Formula: C₁₂H₁₉NO
• Molecular Weight: 193.29 g/mol
• Exact Mass: 193.15
• IUPAC Name: (4E,5E)-4,5-di(ethylidene)-1,3-oxazole;ethane;prop-1-yne
• SMILES: C#CC.C/C=c1/nco/c1=C/C.CC
• InChI: InChI=1S/C7H9NO.C3H4.C2H6/c1-3-6-7(4-2)9-5-8-6;1-3-2;1-2/h3-5H,1-2H3;1H,2H3;1-2H3/b6-3+,7-4+
• InChIKey: AUFRUMULCNRBHW-JPEBYSQZSA-N
• XLogP: 1.94
• TPSA: 26.03 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	193.29
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4E,5E)-4,5-di(ethylidene)-1,3-oxazole;ethane;prop-1-yne?

The IUPAC name of (4E,5E)-4,5-di(ethylidene)-1,3-oxazole;ethane;prop-1-yne (CID 144982538) is (4E,5E)-4,5-di(ethylidene)-1,3-oxazole;ethane;prop-1-yne.

What is the SMILES notation for (4E,5E)-4,5-di(ethylidene)-1,3-oxazole;ethane;prop-1-yne?

The canonical SMILES for (4E,5E)-4,5-di(ethylidene)-1,3-oxazole;ethane;prop-1-yne is C#CC.C/C=c1/nco/c1=C/C.CC.

What is the InChIKey of (4E,5E)-4,5-di(ethylidene)-1,3-oxazole;ethane;prop-1-yne?

The InChIKey is AUFRUMULCNRBHW-JPEBYSQZSA-N. The full InChI is InChI=1S/C7H9NO.C3H4.C2H6/c1-3-6-7(4-2)9-5-8-6;1-3-2;1-2/h3-5H,1-2H3;1H,2H3;1-2H3/b6-3+,7-4+;;.

What are the key properties of (4E,5E)-4,5-di(ethylidene)-1,3-oxazole;ethane;prop-1-yne?

(4E,5E)-4,5-di(ethylidene)-1,3-oxazole;ethane;prop-1-yne has a molecular weight of 193.29 g/mol, XLogP of 1.94, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5E)-4,5-di(ethylidene)-1,3-oxazole;ethane;prop-1-yne is sourced from PubChem (CID 144982538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 144982538 — identifiers, structure, computed properties (public domain)

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