4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-3-propan-2-yl-1,2-oxazole;2-methylpropane

C16H25NO — CID 172575816

IUPAC4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-3-propan-2-yl-1,2-oxazole;2-methylpropane
SMILESC=C/C=C\c1c(C(C)C)noc1C=C.CC(C)C
InChIInChI=1S/C12H15NO.C4H10/c1-5-7-8-10-11(6-2)14-13-12(10)9(3)4;1-4(2)3/h5-9H,1-2H2,3-4H3;4H,1-3H3/b8-7-;
InChIKeyLJVIRRCWERPDSK-CFYXSCKTSA-N
MW247.38 g/mol
LogP5.30
Rot. Bonds4

About 4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-3-propan-2-yl-1,2-oxazole;2-methylpropane

4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-3-propan-2-yl-1,2-oxazole;2-methylpropane (PubChem CID 172575816) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-3-propan-2-yl-1,2-oxazole;2-methylpropane.

Molecular Properties

Compound Name4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-3-propan-2-yl-1,2-oxazole;2-methylpropane
PubChem CID172575816
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-3-propan-2-yl-1,2-oxazole;2-methylpropane
SMILESC=C/C=C\c1c(C(C)C)noc1C=C.CC(C)C
InChIInChI=1S/C12H15NO.C4H10/c1-5-7-8-10-11(6-2)14-13-12(10)9(3)4;1-4(2)3/h5-9H,1-2H2,3-4H3;4H,1-3H3/b8-7-;
InChIKeyLJVIRRCWERPDSK-CFYXSCKTSA-N
XLogP5.30
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500247.38
LogP ≤ 55.30
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 4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-3-propan-2-yl-1,2-oxazole;2-methylpropane?
The IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-3-propan-2-yl-1,2-oxazole;2-methylpropane (CID 172575816) is 4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-3-propan-2-yl-1,2-oxazole;2-methylpropane.
What is the SMILES notation for 4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-3-propan-2-yl-1,2-oxazole;2-methylpropane?
The canonical SMILES for 4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-3-propan-2-yl-1,2-oxazole;2-methylpropane is C=C/C=C\c1c(C(C)C)noc1C=C.CC(C)C.
What is the InChIKey of 4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-3-propan-2-yl-1,2-oxazole;2-methylpropane?
The InChIKey is LJVIRRCWERPDSK-CFYXSCKTSA-N. The full InChI is InChI=1S/C12H15NO.C4H10/c1-5-7-8-10-11(6-2)14-13-12(10)9(3)4;1-4(2)3/h5-9H,1-2H2,3-4H3;4H,1-3H3/b8-7-;.
What are the key properties of 4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-3-propan-2-yl-1,2-oxazole;2-methylpropane?
4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-3-propan-2-yl-1,2-oxazole;2-methylpropane has a molecular weight of 247.38 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-3-propan-2-yl-1,2-oxazole;2-methylpropane is sourced from PubChem (CID 172575816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).