5-[(1Z)-buta-1,3-dienyl]-3,4-dimethyl-1,2-oxazole

C9H11NO — CID 145438869

IUPAC5-[(1Z)-buta-1,3-dienyl]-3,4-dimethyl-1,2-oxazole
SMILESC=C/C=C\c1onc(C)c1C
InChIInChI=1S/C9H11NO/c1-4-5-6-9-7(2)8(3)10-11-9/h4-6H,1H2,2-3H3/b6-5-
InChIKeyCAGACZPGLMTEKX-WAYWQWQTSA-N
MW149.19 g/mol
LogP2.49
Rot. Bonds2

About 5-[(1Z)-buta-1,3-dienyl]-3,4-dimethyl-1,2-oxazole

5-[(1Z)-buta-1,3-dienyl]-3,4-dimethyl-1,2-oxazole (PubChem CID 145438869) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 5-[(1Z)-buta-1,3-dienyl]-3,4-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name5-[(1Z)-buta-1,3-dienyl]-3,4-dimethyl-1,2-oxazole
PubChem CID145438869
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name5-[(1Z)-buta-1,3-dienyl]-3,4-dimethyl-1,2-oxazole
SMILESC=C/C=C\c1onc(C)c1C
InChIInChI=1S/C9H11NO/c1-4-5-6-9-7(2)8(3)10-11-9/h4-6H,1H2,2-3H3/b6-5-
InChIKeyCAGACZPGLMTEKX-WAYWQWQTSA-N
XLogP2.49
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 52.49
H-Bond Donors ≤ 50
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]-3,4-dimethyl-1,2-oxazole?
The IUPAC name of 5-[(1Z)-buta-1,3-dienyl]-3,4-dimethyl-1,2-oxazole (CID 145438869) is 5-[(1Z)-buta-1,3-dienyl]-3,4-dimethyl-1,2-oxazole.
What is the SMILES notation for 5-[(1Z)-buta-1,3-dienyl]-3,4-dimethyl-1,2-oxazole?
The canonical SMILES for 5-[(1Z)-buta-1,3-dienyl]-3,4-dimethyl-1,2-oxazole is C=C/C=C\c1onc(C)c1C.
What is the InChIKey of 5-[(1Z)-buta-1,3-dienyl]-3,4-dimethyl-1,2-oxazole?
The InChIKey is CAGACZPGLMTEKX-WAYWQWQTSA-N. The full InChI is InChI=1S/C9H11NO/c1-4-5-6-9-7(2)8(3)10-11-9/h4-6H,1H2,2-3H3/b6-5-.
What are the key properties of 5-[(1Z)-buta-1,3-dienyl]-3,4-dimethyl-1,2-oxazole?
5-[(1Z)-buta-1,3-dienyl]-3,4-dimethyl-1,2-oxazole has a molecular weight of 149.19 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1Z)-buta-1,3-dienyl]-3,4-dimethyl-1,2-oxazole is sourced from PubChem (CID 145438869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).