5-(4,5-dihydro-1,3-oxazol-2-yloxy)pent-1-en-3-one

C8H11NO3 — CID 23067269

IUPAC5-(4,5-dihydro-1,3-oxazol-2-yloxy)pent-1-en-3-one
SMILESC=CC(=O)CCOC1=NCCO1
InChIInChI=1S/C8H11NO3/c1-2-7(10)3-5-11-8-9-4-6-12-8/h2H,1,3-6H2
InChIKeyJIHUGXPZXMKWJR-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.53
Rot. Bonds4

About 5-(4,5-dihydro-1,3-oxazol-2-yloxy)pent-1-en-3-one

5-(4,5-dihydro-1,3-oxazol-2-yloxy)pent-1-en-3-one (PubChem CID 23067269) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 5-(4,5-dihydro-1,3-oxazol-2-yloxy)pent-1-en-3-one.

Molecular Properties

Compound Name5-(4,5-dihydro-1,3-oxazol-2-yloxy)pent-1-en-3-one
PubChem CID23067269
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name5-(4,5-dihydro-1,3-oxazol-2-yloxy)pent-1-en-3-one
SMILESC=CC(=O)CCOC1=NCCO1
InChIInChI=1S/C8H11NO3/c1-2-7(10)3-5-11-8-9-4-6-12-8/h2H,1,3-6H2
InChIKeyJIHUGXPZXMKWJR-UHFFFAOYSA-N
XLogP0.53
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4,5-dihydro-1,3-oxazol-2-yloxy)pent-1-en-3-one?
The IUPAC name of 5-(4,5-dihydro-1,3-oxazol-2-yloxy)pent-1-en-3-one (CID 23067269) is 5-(4,5-dihydro-1,3-oxazol-2-yloxy)pent-1-en-3-one.
What is the SMILES notation for 5-(4,5-dihydro-1,3-oxazol-2-yloxy)pent-1-en-3-one?
The canonical SMILES for 5-(4,5-dihydro-1,3-oxazol-2-yloxy)pent-1-en-3-one is C=CC(=O)CCOC1=NCCO1.
What is the InChIKey of 5-(4,5-dihydro-1,3-oxazol-2-yloxy)pent-1-en-3-one?
The InChIKey is JIHUGXPZXMKWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-2-7(10)3-5-11-8-9-4-6-12-8/h2H,1,3-6H2.
What are the key properties of 5-(4,5-dihydro-1,3-oxazol-2-yloxy)pent-1-en-3-one?
5-(4,5-dihydro-1,3-oxazol-2-yloxy)pent-1-en-3-one has a molecular weight of 169.18 g/mol, XLogP of 0.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5-dihydro-1,3-oxazol-2-yloxy)pent-1-en-3-one is sourced from PubChem (CID 23067269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).