3-(oxetan-3-ylmethyl)benzaldehyde

C11H12O2 — CID 176709623

IUPAC3-(oxetan-3-ylmethyl)benzaldehyde
SMILESO=Cc1cccc(CC2COC2)c1
InChIInChI=1S/C11H12O2/c12-6-10-3-1-2-9(4-10)5-11-7-13-8-11/h1-4,6,11H,5,7-8H2
InChIKeyGDABYQAUMMTNHJ-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.69
Rot. Bonds3

About 3-(oxetan-3-ylmethyl)benzaldehyde

3-(oxetan-3-ylmethyl)benzaldehyde (PubChem CID 176709623) has the molecular formula C11H12O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is 3-(oxetan-3-ylmethyl)benzaldehyde.

Molecular Properties

Compound Name3-(oxetan-3-ylmethyl)benzaldehyde
PubChem CID176709623
Molecular FormulaC11H12O2
Molecular Weight176.22 g/mol
Exact Mass176.08
IUPAC Name3-(oxetan-3-ylmethyl)benzaldehyde
SMILESO=Cc1cccc(CC2COC2)c1
InChIInChI=1S/C11H12O2/c12-6-10-3-1-2-9(4-10)5-11-7-13-8-11/h1-4,6,11H,5,7-8H2
InChIKeyGDABYQAUMMTNHJ-UHFFFAOYSA-N
XLogP1.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(oxetan-3-ylmethyl)benzaldehyde?
The IUPAC name of 3-(oxetan-3-ylmethyl)benzaldehyde (CID 176709623) is 3-(oxetan-3-ylmethyl)benzaldehyde.
What is the SMILES notation for 3-(oxetan-3-ylmethyl)benzaldehyde?
The canonical SMILES for 3-(oxetan-3-ylmethyl)benzaldehyde is O=Cc1cccc(CC2COC2)c1.
What is the InChIKey of 3-(oxetan-3-ylmethyl)benzaldehyde?
The InChIKey is GDABYQAUMMTNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c12-6-10-3-1-2-9(4-10)5-11-7-13-8-11/h1-4,6,11H,5,7-8H2.
What are the key properties of 3-(oxetan-3-ylmethyl)benzaldehyde?
3-(oxetan-3-ylmethyl)benzaldehyde has a molecular weight of 176.22 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxetan-3-ylmethyl)benzaldehyde is sourced from PubChem (CID 176709623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).