5-butan-2-yl-4-(3-tert-butyl-3-methylpenta-1,4-dienyl)-2-methyl-1,3-oxazole

C18H29NO — CID 91464198

IUPAC5-butan-2-yl-4-(3-tert-butyl-3-methylpenta-1,4-dienyl)-2-methyl-1,3-oxazole
SMILESC=CC(C)(C=Cc1nc(C)oc1C(C)CC)C(C)(C)C
InChIInChI=1S/C18H29NO/c1-9-13(3)16-15(19-14(4)20-16)11-12-18(8,10-2)17(5,6)7/h10-13H,2,9H2,1,3-8H3
InChIKeyIMNJTSRACMHXAL-UHFFFAOYSA-N
MW275.44 g/mol
LogP5.75
Rot. Bonds5

About 5-butan-2-yl-4-(3-tert-butyl-3-methylpenta-1,4-dienyl)-2-methyl-1,3-oxazole

5-butan-2-yl-4-(3-tert-butyl-3-methylpenta-1,4-dienyl)-2-methyl-1,3-oxazole (PubChem CID 91464198) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is 5-butan-2-yl-4-(3-tert-butyl-3-methylpenta-1,4-dienyl)-2-methyl-1,3-oxazole.

Molecular Properties

Compound Name5-butan-2-yl-4-(3-tert-butyl-3-methylpenta-1,4-dienyl)-2-methyl-1,3-oxazole
PubChem CID91464198
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC Name5-butan-2-yl-4-(3-tert-butyl-3-methylpenta-1,4-dienyl)-2-methyl-1,3-oxazole
SMILESC=CC(C)(C=Cc1nc(C)oc1C(C)CC)C(C)(C)C
InChIInChI=1S/C18H29NO/c1-9-13(3)16-15(19-14(4)20-16)11-12-18(8,10-2)17(5,6)7/h10-13H,2,9H2,1,3-8H3
InChIKeyIMNJTSRACMHXAL-UHFFFAOYSA-N
XLogP5.75
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.44
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-4-(3-tert-butyl-3-methylpenta-1,4-dienyl)-2-methyl-1,3-oxazole?
The IUPAC name of 5-butan-2-yl-4-(3-tert-butyl-3-methylpenta-1,4-dienyl)-2-methyl-1,3-oxazole (CID 91464198) is 5-butan-2-yl-4-(3-tert-butyl-3-methylpenta-1,4-dienyl)-2-methyl-1,3-oxazole.
What is the SMILES notation for 5-butan-2-yl-4-(3-tert-butyl-3-methylpenta-1,4-dienyl)-2-methyl-1,3-oxazole?
The canonical SMILES for 5-butan-2-yl-4-(3-tert-butyl-3-methylpenta-1,4-dienyl)-2-methyl-1,3-oxazole is C=CC(C)(C=Cc1nc(C)oc1C(C)CC)C(C)(C)C.
What is the InChIKey of 5-butan-2-yl-4-(3-tert-butyl-3-methylpenta-1,4-dienyl)-2-methyl-1,3-oxazole?
The InChIKey is IMNJTSRACMHXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO/c1-9-13(3)16-15(19-14(4)20-16)11-12-18(8,10-2)17(5,6)7/h10-13H,2,9H2,1,3-8H3.
What are the key properties of 5-butan-2-yl-4-(3-tert-butyl-3-methylpenta-1,4-dienyl)-2-methyl-1,3-oxazole?
5-butan-2-yl-4-(3-tert-butyl-3-methylpenta-1,4-dienyl)-2-methyl-1,3-oxazole has a molecular weight of 275.44 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-4-(3-tert-butyl-3-methylpenta-1,4-dienyl)-2-methyl-1,3-oxazole is sourced from PubChem (CID 91464198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).