3-tert-butyloxirane-2-carbaldehyde

C7H12O2 — CID 86067603

IUPAC3-tert-butyloxirane-2-carbaldehyde
SMILESCC(C)(C)C1OC1C=O
InChIInChI=1S/C7H12O2/c1-7(2,3)6-5(4-8)9-6/h4-6H,1-3H3
InChIKeyNDJXFNHAICLZAJ-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.00
Rot. Bonds1

About 3-tert-butyloxirane-2-carbaldehyde

3-tert-butyloxirane-2-carbaldehyde (PubChem CID 86067603) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 3-tert-butyloxirane-2-carbaldehyde.

Molecular Properties

Compound Name3-tert-butyloxirane-2-carbaldehyde
PubChem CID86067603
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name3-tert-butyloxirane-2-carbaldehyde
SMILESCC(C)(C)C1OC1C=O
InChIInChI=1S/C7H12O2/c1-7(2,3)6-5(4-8)9-6/h4-6H,1-3H3
InChIKeyNDJXFNHAICLZAJ-UHFFFAOYSA-N
XLogP1.00
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[(2S)-3-tert-butyloxiran-2-yl]-4,4-dimethylpent-1-en-3-one
CID 59912158
(2R,3R)-3-propan-2-yloxirane-2-carbaldehyde
CID 131197385
(2R,3S)-3-[(1S)-1-methoxyethyl]oxirane-2-carbaldehyde
CID 44541819
[(2S,3S)-3-formyloxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 10419913
(4S,5R)-4,5-ditert-butyl-1,3-dioxolan-2-one
CID 58446547
(2R,3R)-3-propyloxirane-2-carbaldehyde
CID 101237657
(2R,3S)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]oxirane-2-carbaldehyde
CID 11746885
1,2-ditert-butylcyclopropane;2,3-ditert-butyloxirane
CID 157284508
1,4-dioxane-2,3-dicarbaldehyde
CID 150021643
6-tert-butyloxane-2,4,5-triol
CID 91219184
2-tert-butyl-3,4,5,6-tetramethyloxane
CID 20707638
1,3,5-trioxane-2,4,6-tricarbaldehyde
CID 54209022

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyloxirane-2-carbaldehyde?
The IUPAC name of 3-tert-butyloxirane-2-carbaldehyde (CID 86067603) is 3-tert-butyloxirane-2-carbaldehyde.
What is the SMILES notation for 3-tert-butyloxirane-2-carbaldehyde?
The canonical SMILES for 3-tert-butyloxirane-2-carbaldehyde is CC(C)(C)C1OC1C=O.
What is the InChIKey of 3-tert-butyloxirane-2-carbaldehyde?
The InChIKey is NDJXFNHAICLZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-7(2,3)6-5(4-8)9-6/h4-6H,1-3H3.
What are the key properties of 3-tert-butyloxirane-2-carbaldehyde?
3-tert-butyloxirane-2-carbaldehyde has a molecular weight of 128.17 g/mol, XLogP of 1.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyloxirane-2-carbaldehyde is sourced from PubChem (CID 86067603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).