3-butan-2-yl-4-oxooxetane-2-carbaldehyde

C8H12O3 — CID 130035577

IUPAC3-butan-2-yl-4-oxooxetane-2-carbaldehyde
SMILESCCC(C)C1C(=O)OC1C=O
InChIInChI=1S/C8H12O3/c1-3-5(2)7-6(4-9)11-8(7)10/h4-7H,3H2,1-2H3
InChIKeyRAYKYUXFVATUHE-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.77
Rot. Bonds3

About 3-butan-2-yl-4-oxooxetane-2-carbaldehyde

3-butan-2-yl-4-oxooxetane-2-carbaldehyde (PubChem CID 130035577) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 3-butan-2-yl-4-oxooxetane-2-carbaldehyde.

Molecular Properties

Compound Name3-butan-2-yl-4-oxooxetane-2-carbaldehyde
PubChem CID130035577
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name3-butan-2-yl-4-oxooxetane-2-carbaldehyde
SMILESCCC(C)C1C(=O)OC1C=O
InChIInChI=1S/C8H12O3/c1-3-5(2)7-6(4-9)11-8(7)10/h4-7H,3H2,1-2H3
InChIKeyRAYKYUXFVATUHE-UHFFFAOYSA-N
XLogP0.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-4-oxooxetane-2-carbaldehyde?
The IUPAC name of 3-butan-2-yl-4-oxooxetane-2-carbaldehyde (CID 130035577) is 3-butan-2-yl-4-oxooxetane-2-carbaldehyde.
What is the SMILES notation for 3-butan-2-yl-4-oxooxetane-2-carbaldehyde?
The canonical SMILES for 3-butan-2-yl-4-oxooxetane-2-carbaldehyde is CCC(C)C1C(=O)OC1C=O.
What is the InChIKey of 3-butan-2-yl-4-oxooxetane-2-carbaldehyde?
The InChIKey is RAYKYUXFVATUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-3-5(2)7-6(4-9)11-8(7)10/h4-7H,3H2,1-2H3.
What are the key properties of 3-butan-2-yl-4-oxooxetane-2-carbaldehyde?
3-butan-2-yl-4-oxooxetane-2-carbaldehyde has a molecular weight of 156.18 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-4-oxooxetane-2-carbaldehyde is sourced from PubChem (CID 130035577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).