4-octylmorpholine-3,5-dione

C12H21NO3 — CID 70621864

IUPAC4-octylmorpholine-3,5-dione
SMILESCCCCCCCCN1C(=O)COCC1=O
InChIInChI=1S/C12H21NO3/c1-2-3-4-5-6-7-8-13-11(14)9-16-10-12(13)15/h2-10H2,1H3
InChIKeyBVXPZDCFDXHKHE-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.73
Rot. Bonds7

About 4-octylmorpholine-3,5-dione

4-octylmorpholine-3,5-dione (PubChem CID 70621864) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 4-octylmorpholine-3,5-dione.

Molecular Properties

Compound Name4-octylmorpholine-3,5-dione
PubChem CID70621864
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name4-octylmorpholine-3,5-dione
SMILESCCCCCCCCN1C(=O)COCC1=O
InChIInChI=1S/C12H21NO3/c1-2-3-4-5-6-7-8-13-11(14)9-16-10-12(13)15/h2-10H2,1H3
InChIKeyBVXPZDCFDXHKHE-UHFFFAOYSA-N
XLogP1.73
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 ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-octylmorpholine-3,5-dione?
The IUPAC name of 4-octylmorpholine-3,5-dione (CID 70621864) is 4-octylmorpholine-3,5-dione.
What is the SMILES notation for 4-octylmorpholine-3,5-dione?
The canonical SMILES for 4-octylmorpholine-3,5-dione is CCCCCCCCN1C(=O)COCC1=O.
What is the InChIKey of 4-octylmorpholine-3,5-dione?
The InChIKey is BVXPZDCFDXHKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-2-3-4-5-6-7-8-13-11(14)9-16-10-12(13)15/h2-10H2,1H3.
What are the key properties of 4-octylmorpholine-3,5-dione?
4-octylmorpholine-3,5-dione has a molecular weight of 227.30 g/mol, XLogP of 1.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octylmorpholine-3,5-dione is sourced from PubChem (CID 70621864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).