3-butyloxirane-2-carbaldehyde

C7H12O2 — CID 19876973

IUPAC3-butyloxirane-2-carbaldehyde
SMILESCCCCC1OC1C=O
InChIInChI=1S/C7H12O2/c1-2-3-4-6-7(5-8)9-6/h5-7H,2-4H2,1H3
InChIKeyJSGLRFSEKUNPRD-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.14
Rot. Bonds4

About 3-butyloxirane-2-carbaldehyde

3-butyloxirane-2-carbaldehyde (PubChem CID 19876973) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 3-butyloxirane-2-carbaldehyde.

Molecular Properties

Compound Name3-butyloxirane-2-carbaldehyde
PubChem CID19876973
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name3-butyloxirane-2-carbaldehyde
SMILESCCCCC1OC1C=O
InChIInChI=1S/C7H12O2/c1-2-3-4-6-7(5-8)9-6/h5-7H,2-4H2,1H3
InChIKeyJSGLRFSEKUNPRD-UHFFFAOYSA-N
XLogP1.14
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butyloxirane-2-carbaldehyde?
The IUPAC name of 3-butyloxirane-2-carbaldehyde (CID 19876973) is 3-butyloxirane-2-carbaldehyde.
What is the SMILES notation for 3-butyloxirane-2-carbaldehyde?
The canonical SMILES for 3-butyloxirane-2-carbaldehyde is CCCCC1OC1C=O.
What is the InChIKey of 3-butyloxirane-2-carbaldehyde?
The InChIKey is JSGLRFSEKUNPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-2-3-4-6-7(5-8)9-6/h5-7H,2-4H2,1H3.
What are the key properties of 3-butyloxirane-2-carbaldehyde?
3-butyloxirane-2-carbaldehyde has a molecular weight of 128.17 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyloxirane-2-carbaldehyde is sourced from PubChem (CID 19876973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).