2-(oxan-4-ylmethyl)-1,3-oxazole-4-carbaldehyde

C10H13NO3 — CID 115082442

IUPAC2-(oxan-4-ylmethyl)-1,3-oxazole-4-carbaldehyde
SMILESO=Cc1coc(CC2CCOCC2)n1
InChIInChI=1S/C10H13NO3/c12-6-9-7-14-10(11-9)5-8-1-3-13-4-2-8/h6-8H,1-5H2
InChIKeyFHMGXDXCZCOURW-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.46
Rot. Bonds3

About 2-(oxan-4-ylmethyl)-1,3-oxazole-4-carbaldehyde

2-(oxan-4-ylmethyl)-1,3-oxazole-4-carbaldehyde (PubChem CID 115082442) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 2-(oxan-4-ylmethyl)-1,3-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name2-(oxan-4-ylmethyl)-1,3-oxazole-4-carbaldehyde
PubChem CID115082442
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name2-(oxan-4-ylmethyl)-1,3-oxazole-4-carbaldehyde
SMILESO=Cc1coc(CC2CCOCC2)n1
InChIInChI=1S/C10H13NO3/c12-6-9-7-14-10(11-9)5-8-1-3-13-4-2-8/h6-8H,1-5H2
InChIKeyFHMGXDXCZCOURW-UHFFFAOYSA-N
XLogP1.46
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylmethyl)-1,3-oxazole-4-carbaldehyde?
The IUPAC name of 2-(oxan-4-ylmethyl)-1,3-oxazole-4-carbaldehyde (CID 115082442) is 2-(oxan-4-ylmethyl)-1,3-oxazole-4-carbaldehyde.
What is the SMILES notation for 2-(oxan-4-ylmethyl)-1,3-oxazole-4-carbaldehyde?
The canonical SMILES for 2-(oxan-4-ylmethyl)-1,3-oxazole-4-carbaldehyde is O=Cc1coc(CC2CCOCC2)n1.
What is the InChIKey of 2-(oxan-4-ylmethyl)-1,3-oxazole-4-carbaldehyde?
The InChIKey is FHMGXDXCZCOURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c12-6-9-7-14-10(11-9)5-8-1-3-13-4-2-8/h6-8H,1-5H2.
What are the key properties of 2-(oxan-4-ylmethyl)-1,3-oxazole-4-carbaldehyde?
2-(oxan-4-ylmethyl)-1,3-oxazole-4-carbaldehyde has a molecular weight of 195.22 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylmethyl)-1,3-oxazole-4-carbaldehyde is sourced from PubChem (CID 115082442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).