5-(2-ethylhexyl)-2-oxo-1,3-oxazolidine-3-carbaldehyde

C12H21NO3 — CID 54436996

IUPAC5-(2-ethylhexyl)-2-oxo-1,3-oxazolidine-3-carbaldehyde
SMILESCCCCC(CC)CC1CN(C=O)C(=O)O1
InChIInChI=1S/C12H21NO3/c1-3-5-6-10(4-2)7-11-8-13(9-14)12(15)16-11/h9-11H,3-8H2,1-2H3
InChIKeyWLKWDWLCDOEWGJ-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.57
Rot. Bonds7

About 5-(2-ethylhexyl)-2-oxo-1,3-oxazolidine-3-carbaldehyde

5-(2-ethylhexyl)-2-oxo-1,3-oxazolidine-3-carbaldehyde (PubChem CID 54436996) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 5-(2-ethylhexyl)-2-oxo-1,3-oxazolidine-3-carbaldehyde.

Molecular Properties

Compound Name5-(2-ethylhexyl)-2-oxo-1,3-oxazolidine-3-carbaldehyde
PubChem CID54436996
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name5-(2-ethylhexyl)-2-oxo-1,3-oxazolidine-3-carbaldehyde
SMILESCCCCC(CC)CC1CN(C=O)C(=O)O1
InChIInChI=1S/C12H21NO3/c1-3-5-6-10(4-2)7-11-8-13(9-14)12(15)16-11/h9-11H,3-8H2,1-2H3
InChIKeyWLKWDWLCDOEWGJ-UHFFFAOYSA-N
XLogP2.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.57
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 5-(2-ethylhexyl)-2-oxo-1,3-oxazolidine-3-carbaldehyde?
The IUPAC name of 5-(2-ethylhexyl)-2-oxo-1,3-oxazolidine-3-carbaldehyde (CID 54436996) is 5-(2-ethylhexyl)-2-oxo-1,3-oxazolidine-3-carbaldehyde.
What is the SMILES notation for 5-(2-ethylhexyl)-2-oxo-1,3-oxazolidine-3-carbaldehyde?
The canonical SMILES for 5-(2-ethylhexyl)-2-oxo-1,3-oxazolidine-3-carbaldehyde is CCCCC(CC)CC1CN(C=O)C(=O)O1.
What is the InChIKey of 5-(2-ethylhexyl)-2-oxo-1,3-oxazolidine-3-carbaldehyde?
The InChIKey is WLKWDWLCDOEWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-3-5-6-10(4-2)7-11-8-13(9-14)12(15)16-11/h9-11H,3-8H2,1-2H3.
What are the key properties of 5-(2-ethylhexyl)-2-oxo-1,3-oxazolidine-3-carbaldehyde?
5-(2-ethylhexyl)-2-oxo-1,3-oxazolidine-3-carbaldehyde has a molecular weight of 227.30 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylhexyl)-2-oxo-1,3-oxazolidine-3-carbaldehyde is sourced from PubChem (CID 54436996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).