4-(2-ethoxyethylidene)-3-methyl-1,2-oxazol-5-one

C8H11NO3 — CID 67870181

IUPAC4-(2-ethoxyethylidene)-3-methyl-1,2-oxazol-5-one
SMILESCCOCC=C1C(=O)ON=C1C
InChIInChI=1S/C8H11NO3/c1-3-11-5-4-7-6(2)9-12-8(7)10/h4H,3,5H2,1-2H3
InChIKeyCQOFVNNSUAAMQF-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.88
Rot. Bonds3

About 4-(2-ethoxyethylidene)-3-methyl-1,2-oxazol-5-one

4-(2-ethoxyethylidene)-3-methyl-1,2-oxazol-5-one (PubChem CID 67870181) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 4-(2-ethoxyethylidene)-3-methyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-(2-ethoxyethylidene)-3-methyl-1,2-oxazol-5-one
PubChem CID67870181
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name4-(2-ethoxyethylidene)-3-methyl-1,2-oxazol-5-one
SMILESCCOCC=C1C(=O)ON=C1C
InChIInChI=1S/C8H11NO3/c1-3-11-5-4-7-6(2)9-12-8(7)10/h4H,3,5H2,1-2H3
InChIKeyCQOFVNNSUAAMQF-UHFFFAOYSA-N
XLogP0.88
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxyethylidene)-3-methyl-1,2-oxazol-5-one?
The IUPAC name of 4-(2-ethoxyethylidene)-3-methyl-1,2-oxazol-5-one (CID 67870181) is 4-(2-ethoxyethylidene)-3-methyl-1,2-oxazol-5-one.
What is the SMILES notation for 4-(2-ethoxyethylidene)-3-methyl-1,2-oxazol-5-one?
The canonical SMILES for 4-(2-ethoxyethylidene)-3-methyl-1,2-oxazol-5-one is CCOCC=C1C(=O)ON=C1C.
What is the InChIKey of 4-(2-ethoxyethylidene)-3-methyl-1,2-oxazol-5-one?
The InChIKey is CQOFVNNSUAAMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-3-11-5-4-7-6(2)9-12-8(7)10/h4H,3,5H2,1-2H3.
What are the key properties of 4-(2-ethoxyethylidene)-3-methyl-1,2-oxazol-5-one?
4-(2-ethoxyethylidene)-3-methyl-1,2-oxazol-5-one has a molecular weight of 169.18 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyethylidene)-3-methyl-1,2-oxazol-5-one is sourced from PubChem (CID 67870181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).