3-methyloxetane-3-carbaldehyde

C5H8O2 — CID 18962468

IUPAC3-methyloxetane-3-carbaldehyde
SMILESCC1(C=O)COC1
InChIInChI=1S/C5H8O2/c1-5(2-6)3-7-4-5/h2H,3-4H2,1H3
InChIKeyDUQGFIKXKISULR-UHFFFAOYSA-N
MW100.12 g/mol
LogP0.22
Rot. Bonds1

About 3-methyloxetane-3-carbaldehyde

3-methyloxetane-3-carbaldehyde (PubChem CID 18962468) has the molecular formula C5H8O2 and a molecular weight of 100.12 g/mol. Its IUPAC name is 3-methyloxetane-3-carbaldehyde.

Molecular Properties

Compound Name3-methyloxetane-3-carbaldehyde
PubChem CID18962468
Molecular FormulaC5H8O2
Molecular Weight100.12 g/mol
Exact Mass100.05
IUPAC Name3-methyloxetane-3-carbaldehyde
SMILESCC1(C=O)COC1
InChIInChI=1S/C5H8O2/c1-5(2-6)3-7-4-5/h2H,3-4H2,1H3
InChIKeyDUQGFIKXKISULR-UHFFFAOYSA-N
XLogP0.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.12
LogP ≤ 50.22
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-methyloxetane-3-carbaldehyde?
The IUPAC name of 3-methyloxetane-3-carbaldehyde (CID 18962468) is 3-methyloxetane-3-carbaldehyde.
What is the SMILES notation for 3-methyloxetane-3-carbaldehyde?
The canonical SMILES for 3-methyloxetane-3-carbaldehyde is CC1(C=O)COC1.
What is the InChIKey of 3-methyloxetane-3-carbaldehyde?
The InChIKey is DUQGFIKXKISULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2/c1-5(2-6)3-7-4-5/h2H,3-4H2,1H3.
What are the key properties of 3-methyloxetane-3-carbaldehyde?
3-methyloxetane-3-carbaldehyde has a molecular weight of 100.12 g/mol, XLogP of 0.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyloxetane-3-carbaldehyde is sourced from PubChem (CID 18962468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).