3-propyloxetane-3-carbaldehyde

C7H12O2 — CID 15021998

IUPAC3-propyloxetane-3-carbaldehyde
SMILESCCCC1(C=O)COC1
InChIInChI=1S/C7H12O2/c1-2-3-7(4-8)5-9-6-7/h4H,2-3,5-6H2,1H3
InChIKeyYPRJMIHDDZMEJB-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.00
Rot. Bonds3

About 3-propyloxetane-3-carbaldehyde

3-propyloxetane-3-carbaldehyde (PubChem CID 15021998) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 3-propyloxetane-3-carbaldehyde.

Molecular Properties

Compound Name3-propyloxetane-3-carbaldehyde
PubChem CID15021998
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name3-propyloxetane-3-carbaldehyde
SMILESCCCC1(C=O)COC1
InChIInChI=1S/C7H12O2/c1-2-3-7(4-8)5-9-6-7/h4H,2-3,5-6H2,1H3
InChIKeyYPRJMIHDDZMEJB-UHFFFAOYSA-N
XLogP1.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.00
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-propyloxetane-3-carbaldehyde?
The IUPAC name of 3-propyloxetane-3-carbaldehyde (CID 15021998) is 3-propyloxetane-3-carbaldehyde.
What is the SMILES notation for 3-propyloxetane-3-carbaldehyde?
The canonical SMILES for 3-propyloxetane-3-carbaldehyde is CCCC1(C=O)COC1.
What is the InChIKey of 3-propyloxetane-3-carbaldehyde?
The InChIKey is YPRJMIHDDZMEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-2-3-7(4-8)5-9-6-7/h4H,2-3,5-6H2,1H3.
What are the key properties of 3-propyloxetane-3-carbaldehyde?
3-propyloxetane-3-carbaldehyde has a molecular weight of 128.17 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyloxetane-3-carbaldehyde is sourced from PubChem (CID 15021998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).