3-(5,5-dimethyl-3-oxo-1,2-oxazolidin-2-yl)propanal

C8H13NO3 — CID 105434715

IUPAC3-(5,5-dimethyl-3-oxo-1,2-oxazolidin-2-yl)propanal
SMILESCC1(C)CC(=O)N(CCC=O)O1
InChIInChI=1S/C8H13NO3/c1-8(2)6-7(11)9(12-8)4-3-5-10/h5H,3-4,6H2,1-2H3
InChIKeyUYQOBXYUPYKUCZ-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.52
Rot. Bonds3

About 3-(5,5-dimethyl-3-oxo-1,2-oxazolidin-2-yl)propanal

3-(5,5-dimethyl-3-oxo-1,2-oxazolidin-2-yl)propanal (PubChem CID 105434715) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 3-(5,5-dimethyl-3-oxo-1,2-oxazolidin-2-yl)propanal.

Molecular Properties

Compound Name3-(5,5-dimethyl-3-oxo-1,2-oxazolidin-2-yl)propanal
PubChem CID105434715
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name3-(5,5-dimethyl-3-oxo-1,2-oxazolidin-2-yl)propanal
SMILESCC1(C)CC(=O)N(CCC=O)O1
InChIInChI=1S/C8H13NO3/c1-8(2)6-7(11)9(12-8)4-3-5-10/h5H,3-4,6H2,1-2H3
InChIKeyUYQOBXYUPYKUCZ-UHFFFAOYSA-N
XLogP0.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5,5-dimethyl-3-oxo-1,2-oxazolidin-2-yl)propanal?
The IUPAC name of 3-(5,5-dimethyl-3-oxo-1,2-oxazolidin-2-yl)propanal (CID 105434715) is 3-(5,5-dimethyl-3-oxo-1,2-oxazolidin-2-yl)propanal.
What is the SMILES notation for 3-(5,5-dimethyl-3-oxo-1,2-oxazolidin-2-yl)propanal?
The canonical SMILES for 3-(5,5-dimethyl-3-oxo-1,2-oxazolidin-2-yl)propanal is CC1(C)CC(=O)N(CCC=O)O1.
What is the InChIKey of 3-(5,5-dimethyl-3-oxo-1,2-oxazolidin-2-yl)propanal?
The InChIKey is UYQOBXYUPYKUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-8(2)6-7(11)9(12-8)4-3-5-10/h5H,3-4,6H2,1-2H3.
What are the key properties of 3-(5,5-dimethyl-3-oxo-1,2-oxazolidin-2-yl)propanal?
3-(5,5-dimethyl-3-oxo-1,2-oxazolidin-2-yl)propanal has a molecular weight of 171.20 g/mol, XLogP of 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-dimethyl-3-oxo-1,2-oxazolidin-2-yl)propanal is sourced from PubChem (CID 105434715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).