(4E)-5-(1,3-oxazol-5-yl)hexa-1,4-dien-3-one

C9H9NO2 — CID 11615227

IUPAC(4E)-5-(1,3-oxazol-5-yl)hexa-1,4-dien-3-one
SMILESC=CC(=O)/C=C(\C)c1cnco1
InChIInChI=1S/C9H9NO2/c1-3-8(11)4-7(2)9-5-10-6-12-9/h3-6H,1H2,2H3/b7-4+
InChIKeyVEZRIYVNYGCYQW-QPJJXVBHSA-N
MW163.18 g/mol
LogP1.83
Rot. Bonds3

About (4E)-5-(1,3-oxazol-5-yl)hexa-1,4-dien-3-one

(4E)-5-(1,3-oxazol-5-yl)hexa-1,4-dien-3-one (PubChem CID 11615227) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is (4E)-5-(1,3-oxazol-5-yl)hexa-1,4-dien-3-one.

Molecular Properties

Compound Name(4E)-5-(1,3-oxazol-5-yl)hexa-1,4-dien-3-one
PubChem CID11615227
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name(4E)-5-(1,3-oxazol-5-yl)hexa-1,4-dien-3-one
SMILESC=CC(=O)/C=C(\C)c1cnco1
InChIInChI=1S/C9H9NO2/c1-3-8(11)4-7(2)9-5-10-6-12-9/h3-6H,1H2,2H3/b7-4+
InChIKeyVEZRIYVNYGCYQW-QPJJXVBHSA-N
XLogP1.83
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4E)-5-(1,3-oxazol-5-yl)hexa-1,4-dien-3-one?
The IUPAC name of (4E)-5-(1,3-oxazol-5-yl)hexa-1,4-dien-3-one (CID 11615227) is (4E)-5-(1,3-oxazol-5-yl)hexa-1,4-dien-3-one.
What is the SMILES notation for (4E)-5-(1,3-oxazol-5-yl)hexa-1,4-dien-3-one?
The canonical SMILES for (4E)-5-(1,3-oxazol-5-yl)hexa-1,4-dien-3-one is C=CC(=O)/C=C(\C)c1cnco1.
What is the InChIKey of (4E)-5-(1,3-oxazol-5-yl)hexa-1,4-dien-3-one?
The InChIKey is VEZRIYVNYGCYQW-QPJJXVBHSA-N. The full InChI is InChI=1S/C9H9NO2/c1-3-8(11)4-7(2)9-5-10-6-12-9/h3-6H,1H2,2H3/b7-4+.
What are the key properties of (4E)-5-(1,3-oxazol-5-yl)hexa-1,4-dien-3-one?
(4E)-5-(1,3-oxazol-5-yl)hexa-1,4-dien-3-one has a molecular weight of 163.18 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(1,3-oxazol-5-yl)hexa-1,4-dien-3-one is sourced from PubChem (CID 11615227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).