2-methyl-2-(oxetan-3-yl)propanal

C7H12O2 — CID 178200735

IUPAC2-methyl-2-(oxetan-3-yl)propanal
SMILESCC(C)(C=O)C1COC1
InChIInChI=1S/C7H12O2/c1-7(2,5-8)6-3-9-4-6/h5-6H,3-4H2,1-2H3
InChIKeyNXVHTLDCOUMZHJ-UHFFFAOYSA-N
MW128.17 g/mol
LogP0.86
Rot. Bonds2

About 2-methyl-2-(oxetan-3-yl)propanal

2-methyl-2-(oxetan-3-yl)propanal (PubChem CID 178200735) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 2-methyl-2-(oxetan-3-yl)propanal.

Molecular Properties

Compound Name2-methyl-2-(oxetan-3-yl)propanal
PubChem CID178200735
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name2-methyl-2-(oxetan-3-yl)propanal
SMILESCC(C)(C=O)C1COC1
InChIInChI=1S/C7H12O2/c1-7(2,5-8)6-3-9-4-6/h5-6H,3-4H2,1-2H3
InChIKeyNXVHTLDCOUMZHJ-UHFFFAOYSA-N
XLogP0.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(oxetan-3-yl)propanal?
The IUPAC name of 2-methyl-2-(oxetan-3-yl)propanal (CID 178200735) is 2-methyl-2-(oxetan-3-yl)propanal.
What is the SMILES notation for 2-methyl-2-(oxetan-3-yl)propanal?
The canonical SMILES for 2-methyl-2-(oxetan-3-yl)propanal is CC(C)(C=O)C1COC1.
What is the InChIKey of 2-methyl-2-(oxetan-3-yl)propanal?
The InChIKey is NXVHTLDCOUMZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-7(2,5-8)6-3-9-4-6/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-methyl-2-(oxetan-3-yl)propanal?
2-methyl-2-(oxetan-3-yl)propanal has a molecular weight of 128.17 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(oxetan-3-yl)propanal is sourced from PubChem (CID 178200735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).