3,3-diethyloxirane-2-carbaldehyde

C7H12O2 — CID 23045407

IUPAC3,3-diethyloxirane-2-carbaldehyde
SMILESCCC1(CC)OC1C=O
InChIInChI=1S/C7H12O2/c1-3-7(4-2)6(5-8)9-7/h5-6H,3-4H2,1-2H3
InChIKeyIOSCKLADEVIAGB-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.14
Rot. Bonds3

About 3,3-diethyloxirane-2-carbaldehyde

3,3-diethyloxirane-2-carbaldehyde (PubChem CID 23045407) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 3,3-diethyloxirane-2-carbaldehyde.

Molecular Properties

Compound Name3,3-diethyloxirane-2-carbaldehyde
PubChem CID23045407
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name3,3-diethyloxirane-2-carbaldehyde
SMILESCCC1(CC)OC1C=O
InChIInChI=1S/C7H12O2/c1-3-7(4-2)6(5-8)9-7/h5-6H,3-4H2,1-2H3
InChIKeyIOSCKLADEVIAGB-UHFFFAOYSA-N
XLogP1.14
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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 3,3-diethyloxirane-2-carbaldehyde?
The IUPAC name of 3,3-diethyloxirane-2-carbaldehyde (CID 23045407) is 3,3-diethyloxirane-2-carbaldehyde.
What is the SMILES notation for 3,3-diethyloxirane-2-carbaldehyde?
The canonical SMILES for 3,3-diethyloxirane-2-carbaldehyde is CCC1(CC)OC1C=O.
What is the InChIKey of 3,3-diethyloxirane-2-carbaldehyde?
The InChIKey is IOSCKLADEVIAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-3-7(4-2)6(5-8)9-7/h5-6H,3-4H2,1-2H3.
What are the key properties of 3,3-diethyloxirane-2-carbaldehyde?
3,3-diethyloxirane-2-carbaldehyde has a molecular weight of 128.17 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyloxirane-2-carbaldehyde is sourced from PubChem (CID 23045407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).