5-(2-methylbutan-2-yl)-1,3-oxazole-4-carbaldehyde

C9H13NO2 — CID 89358368

IUPAC5-(2-methylbutan-2-yl)-1,3-oxazole-4-carbaldehyde
SMILESCCC(C)(C)c1ocnc1C=O
InChIInChI=1S/C9H13NO2/c1-4-9(2,3)8-7(5-11)10-6-12-8/h5-6H,4H2,1-3H3
InChIKeyNFQPWOBGWKOSJX-UHFFFAOYSA-N
MW167.21 g/mol
LogP2.17
Rot. Bonds3

About 5-(2-methylbutan-2-yl)-1,3-oxazole-4-carbaldehyde

5-(2-methylbutan-2-yl)-1,3-oxazole-4-carbaldehyde (PubChem CID 89358368) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 5-(2-methylbutan-2-yl)-1,3-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(2-methylbutan-2-yl)-1,3-oxazole-4-carbaldehyde
PubChem CID89358368
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name5-(2-methylbutan-2-yl)-1,3-oxazole-4-carbaldehyde
SMILESCCC(C)(C)c1ocnc1C=O
InChIInChI=1S/C9H13NO2/c1-4-9(2,3)8-7(5-11)10-6-12-8/h5-6H,4H2,1-3H3
InChIKeyNFQPWOBGWKOSJX-UHFFFAOYSA-N
XLogP2.17
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylbutan-2-yl)-1,3-oxazole-4-carbaldehyde?
The IUPAC name of 5-(2-methylbutan-2-yl)-1,3-oxazole-4-carbaldehyde (CID 89358368) is 5-(2-methylbutan-2-yl)-1,3-oxazole-4-carbaldehyde.
What is the SMILES notation for 5-(2-methylbutan-2-yl)-1,3-oxazole-4-carbaldehyde?
The canonical SMILES for 5-(2-methylbutan-2-yl)-1,3-oxazole-4-carbaldehyde is CCC(C)(C)c1ocnc1C=O.
What is the InChIKey of 5-(2-methylbutan-2-yl)-1,3-oxazole-4-carbaldehyde?
The InChIKey is NFQPWOBGWKOSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-4-9(2,3)8-7(5-11)10-6-12-8/h5-6H,4H2,1-3H3.
What are the key properties of 5-(2-methylbutan-2-yl)-1,3-oxazole-4-carbaldehyde?
5-(2-methylbutan-2-yl)-1,3-oxazole-4-carbaldehyde has a molecular weight of 167.21 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylbutan-2-yl)-1,3-oxazole-4-carbaldehyde is sourced from PubChem (CID 89358368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).