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

C12H19NO — CID 144982538

IUPAC(4E,5E)-4,5-di(ethylidene)-1,3-oxazole;ethane;prop-1-yne
SMILESC#CC.C/C=c1/nco/c1=C/C.CC
InChIInChI=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+;;
InChIKeyAUFRUMULCNRBHW-JPEBYSQZSA-N
MW193.29 g/mol
LogP1.94
Rot. Bonds

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 CID144982538
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name(4E,5E)-4,5-di(ethylidene)-1,3-oxazole;ethane;prop-1-yne
SMILESC#CC.C/C=c1/nco/c1=C/C.CC
InChIInChI=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+;;
InChIKeyAUFRUMULCNRBHW-JPEBYSQZSA-N
XLogP1.94
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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).