3-butyloxetane-3-carbaldehyde

C8H14O2 — CID 19373341

IUPAC3-butyloxetane-3-carbaldehyde
SMILESCCCCC1(C=O)COC1
InChIInChI=1S/C8H14O2/c1-2-3-4-8(5-9)6-10-7-8/h5H,2-4,6-7H2,1H3
InChIKeyYVRNJKOTNQXJOR-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.39
Rot. Bonds4

About 3-butyloxetane-3-carbaldehyde

3-butyloxetane-3-carbaldehyde (PubChem CID 19373341) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 3-butyloxetane-3-carbaldehyde.

Molecular Properties

Compound Name3-butyloxetane-3-carbaldehyde
PubChem CID19373341
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name3-butyloxetane-3-carbaldehyde
SMILESCCCCC1(C=O)COC1
InChIInChI=1S/C8H14O2/c1-2-3-4-8(5-9)6-10-7-8/h5H,2-4,6-7H2,1H3
InChIKeyYVRNJKOTNQXJOR-UHFFFAOYSA-N
XLogP1.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.39
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-butyloxetane-3-carbaldehyde?
The IUPAC name of 3-butyloxetane-3-carbaldehyde (CID 19373341) is 3-butyloxetane-3-carbaldehyde.
What is the SMILES notation for 3-butyloxetane-3-carbaldehyde?
The canonical SMILES for 3-butyloxetane-3-carbaldehyde is CCCCC1(C=O)COC1.
What is the InChIKey of 3-butyloxetane-3-carbaldehyde?
The InChIKey is YVRNJKOTNQXJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-2-3-4-8(5-9)6-10-7-8/h5H,2-4,6-7H2,1H3.
What are the key properties of 3-butyloxetane-3-carbaldehyde?
3-butyloxetane-3-carbaldehyde has a molecular weight of 142.20 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyloxetane-3-carbaldehyde is sourced from PubChem (CID 19373341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).