(2R,3S)-3-butyloxirane-2-carbaldehyde

C7H12O2 — CID 18606879

IUPAC(2R,3S)-3-butyloxirane-2-carbaldehyde
SMILESCCCC[C@@H]1O[C@H]1C=O
InChIInChI=1S/C7H12O2/c1-2-3-4-6-7(5-8)9-6/h5-7H,2-4H2,1H3/t6-,7-/m0/s1
InChIKeyJSGLRFSEKUNPRD-BQBZGAKWSA-N
MW128.17 g/mol
LogP1.14
Rot. Bonds4

About (2R,3S)-3-butyloxirane-2-carbaldehyde

(2R,3S)-3-butyloxirane-2-carbaldehyde (PubChem CID 18606879) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is (2R,3S)-3-butyloxirane-2-carbaldehyde.

Molecular Properties

Compound Name(2R,3S)-3-butyloxirane-2-carbaldehyde
PubChem CID18606879
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name(2R,3S)-3-butyloxirane-2-carbaldehyde
SMILESCCCC[C@@H]1O[C@H]1C=O
InChIInChI=1S/C7H12O2/c1-2-3-4-6-7(5-8)9-6/h5-7H,2-4H2,1H3/t6-,7-/m0/s1
InChIKeyJSGLRFSEKUNPRD-BQBZGAKWSA-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 (2R,3S)-3-butyloxirane-2-carbaldehyde?
The IUPAC name of (2R,3S)-3-butyloxirane-2-carbaldehyde (CID 18606879) is (2R,3S)-3-butyloxirane-2-carbaldehyde.
What is the SMILES notation for (2R,3S)-3-butyloxirane-2-carbaldehyde?
The canonical SMILES for (2R,3S)-3-butyloxirane-2-carbaldehyde is CCCC[C@@H]1O[C@H]1C=O.
What is the InChIKey of (2R,3S)-3-butyloxirane-2-carbaldehyde?
The InChIKey is JSGLRFSEKUNPRD-BQBZGAKWSA-N. The full InChI is InChI=1S/C7H12O2/c1-2-3-4-6-7(5-8)9-6/h5-7H,2-4H2,1H3/t6-,7-/m0/s1.
What are the key properties of (2R,3S)-3-butyloxirane-2-carbaldehyde?
(2R,3S)-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 (2R,3S)-3-butyloxirane-2-carbaldehyde is sourced from PubChem (CID 18606879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).