[(Z)-3-formyl-4-(1,3-oxazol-4-yl)but-3-en-2-yl] acetate

C10H11NO4 — CID 10608467

IUPAC[(Z)-3-formyl-4-(1,3-oxazol-4-yl)but-3-en-2-yl] acetate
SMILESCC(=O)OC(C)/C(C=O)=C/c1cocn1
InChIInChI=1S/C10H11NO4/c1-7(15-8(2)13)9(4-12)3-10-5-14-6-11-10/h3-7H,1-2H3/b9-3+
InChIKeyQSZOONYCQAAXQH-YCRREMRBSA-N
MW209.20 g/mol
LogP1.21
Rot. Bonds4

About [(Z)-3-formyl-4-(1,3-oxazol-4-yl)but-3-en-2-yl] acetate

[(Z)-3-formyl-4-(1,3-oxazol-4-yl)but-3-en-2-yl] acetate (PubChem CID 10608467) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is [(Z)-3-formyl-4-(1,3-oxazol-4-yl)but-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(Z)-3-formyl-4-(1,3-oxazol-4-yl)but-3-en-2-yl] acetate
PubChem CID10608467
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name[(Z)-3-formyl-4-(1,3-oxazol-4-yl)but-3-en-2-yl] acetate
SMILESCC(=O)OC(C)/C(C=O)=C/c1cocn1
InChIInChI=1S/C10H11NO4/c1-7(15-8(2)13)9(4-12)3-10-5-14-6-11-10/h3-7H,1-2H3/b9-3+
InChIKeyQSZOONYCQAAXQH-YCRREMRBSA-N
XLogP1.21
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-3-formyl-4-(1,3-oxazol-4-yl)but-3-en-2-yl] acetate?
The IUPAC name of [(Z)-3-formyl-4-(1,3-oxazol-4-yl)but-3-en-2-yl] acetate (CID 10608467) is [(Z)-3-formyl-4-(1,3-oxazol-4-yl)but-3-en-2-yl] acetate.
What is the SMILES notation for [(Z)-3-formyl-4-(1,3-oxazol-4-yl)but-3-en-2-yl] acetate?
The canonical SMILES for [(Z)-3-formyl-4-(1,3-oxazol-4-yl)but-3-en-2-yl] acetate is CC(=O)OC(C)/C(C=O)=C/c1cocn1.
What is the InChIKey of [(Z)-3-formyl-4-(1,3-oxazol-4-yl)but-3-en-2-yl] acetate?
The InChIKey is QSZOONYCQAAXQH-YCRREMRBSA-N. The full InChI is InChI=1S/C10H11NO4/c1-7(15-8(2)13)9(4-12)3-10-5-14-6-11-10/h3-7H,1-2H3/b9-3+.
What are the key properties of [(Z)-3-formyl-4-(1,3-oxazol-4-yl)but-3-en-2-yl] acetate?
[(Z)-3-formyl-4-(1,3-oxazol-4-yl)but-3-en-2-yl] acetate has a molecular weight of 209.20 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-formyl-4-(1,3-oxazol-4-yl)but-3-en-2-yl] acetate is sourced from PubChem (CID 10608467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).