5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3H-1,3-oxazol-2-one

C9H9NO2 — CID 129299830

IUPAC5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3H-1,3-oxazol-2-one
SMILESC=C/C=C\c1oc(=O)[nH]c1C=C
InChIInChI=1S/C9H9NO2/c1-3-5-6-8-7(4-2)10-9(11)12-8/h3-6H,1-2H2,(H,10,11)/b6-5-
InChIKeyCTAHYEQMQIFACS-WAYWQWQTSA-N
MW163.18 g/mol
LogP1.81
Rot. Bonds3

About 5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3H-1,3-oxazol-2-one

5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3H-1,3-oxazol-2-one (PubChem CID 129299830) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3H-1,3-oxazol-2-one.

Molecular Properties

Compound Name5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3H-1,3-oxazol-2-one
PubChem CID129299830
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3H-1,3-oxazol-2-one
SMILESC=C/C=C\c1oc(=O)[nH]c1C=C
InChIInChI=1S/C9H9NO2/c1-3-5-6-8-7(4-2)10-9(11)12-8/h3-6H,1-2H2,(H,10,11)/b6-5-
InChIKeyCTAHYEQMQIFACS-WAYWQWQTSA-N
XLogP1.81
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3H-1,3-oxazol-2-one?
The IUPAC name of 5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3H-1,3-oxazol-2-one (CID 129299830) is 5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3H-1,3-oxazol-2-one.
What is the SMILES notation for 5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3H-1,3-oxazol-2-one?
The canonical SMILES for 5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3H-1,3-oxazol-2-one is C=C/C=C\c1oc(=O)[nH]c1C=C.
What is the InChIKey of 5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3H-1,3-oxazol-2-one?
The InChIKey is CTAHYEQMQIFACS-WAYWQWQTSA-N. The full InChI is InChI=1S/C9H9NO2/c1-3-5-6-8-7(4-2)10-9(11)12-8/h3-6H,1-2H2,(H,10,11)/b6-5-.
What are the key properties of 5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3H-1,3-oxazol-2-one?
5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3H-1,3-oxazol-2-one has a molecular weight of 163.18 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3H-1,3-oxazol-2-one is sourced from PubChem (CID 129299830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).