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

C8H9NO2 — CID 138717020

IUPAC4-[(1Z)-buta-1,3-dienyl]-5-methyl-3H-1,3-oxazol-2-one
SMILESC=C/C=C\c1[nH]c(=O)oc1C
InChIInChI=1S/C8H9NO2/c1-3-4-5-7-6(2)11-8(10)9-7/h3-5H,1H2,2H3,(H,9,10)/b5-4-
InChIKeyXZIQFXLMYJZKLK-PLNGDYQASA-N
MW151.16 g/mol
LogP1.48
Rot. Bonds2

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

4-[(1Z)-buta-1,3-dienyl]-5-methyl-3H-1,3-oxazol-2-one (PubChem CID 138717020) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 4-[(1Z)-buta-1,3-dienyl]-5-methyl-3H-1,3-oxazol-2-one.

Molecular Properties

Compound Name4-[(1Z)-buta-1,3-dienyl]-5-methyl-3H-1,3-oxazol-2-one
PubChem CID138717020
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name4-[(1Z)-buta-1,3-dienyl]-5-methyl-3H-1,3-oxazol-2-one
SMILESC=C/C=C\c1[nH]c(=O)oc1C
InChIInChI=1S/C8H9NO2/c1-3-4-5-7-6(2)11-8(10)9-7/h3-5H,1H2,2H3,(H,9,10)/b5-4-
InChIKeyXZIQFXLMYJZKLK-PLNGDYQASA-N
XLogP1.48
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 51.48
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 4-[(1Z)-buta-1,3-dienyl]-5-methyl-3H-1,3-oxazol-2-one?
The IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-5-methyl-3H-1,3-oxazol-2-one (CID 138717020) is 4-[(1Z)-buta-1,3-dienyl]-5-methyl-3H-1,3-oxazol-2-one.
What is the SMILES notation for 4-[(1Z)-buta-1,3-dienyl]-5-methyl-3H-1,3-oxazol-2-one?
The canonical SMILES for 4-[(1Z)-buta-1,3-dienyl]-5-methyl-3H-1,3-oxazol-2-one is C=C/C=C\c1[nH]c(=O)oc1C.
What is the InChIKey of 4-[(1Z)-buta-1,3-dienyl]-5-methyl-3H-1,3-oxazol-2-one?
The InChIKey is XZIQFXLMYJZKLK-PLNGDYQASA-N. The full InChI is InChI=1S/C8H9NO2/c1-3-4-5-7-6(2)11-8(10)9-7/h3-5H,1H2,2H3,(H,9,10)/b5-4-.
What are the key properties of 4-[(1Z)-buta-1,3-dienyl]-5-methyl-3H-1,3-oxazol-2-one?
4-[(1Z)-buta-1,3-dienyl]-5-methyl-3H-1,3-oxazol-2-one has a molecular weight of 151.16 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z)-buta-1,3-dienyl]-5-methyl-3H-1,3-oxazol-2-one is sourced from PubChem (CID 138717020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).