1-[(2R,5S)-2,5-dimethylmorpholin-4-yl]octan-1-one

C14H27NO2 — CID 98368513

IUPAC1-[(2R,5S)-2,5-dimethylmorpholin-4-yl]octan-1-one
SMILESCCCCCCCC(=O)N1C[C@@H](C)OC[C@@H]1C
InChIInChI=1S/C14H27NO2/c1-4-5-6-7-8-9-14(16)15-10-13(3)17-11-12(15)2/h12-13H,4-11H2,1-3H3/t12-,13+/m0/s1
InChIKeyIQUDBSWHMAKLSU-QWHCGFSZSA-N
MW241.37 g/mol
LogP2.98
Rot. Bonds6

About 1-[(2R,5S)-2,5-dimethylmorpholin-4-yl]octan-1-one

1-[(2R,5S)-2,5-dimethylmorpholin-4-yl]octan-1-one (PubChem CID 98368513) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is 1-[(2R,5S)-2,5-dimethylmorpholin-4-yl]octan-1-one.

Molecular Properties

Compound Name1-[(2R,5S)-2,5-dimethylmorpholin-4-yl]octan-1-one
PubChem CID98368513
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name1-[(2R,5S)-2,5-dimethylmorpholin-4-yl]octan-1-one
SMILESCCCCCCCC(=O)N1C[C@@H](C)OC[C@@H]1C
InChIInChI=1S/C14H27NO2/c1-4-5-6-7-8-9-14(16)15-10-13(3)17-11-12(15)2/h12-13H,4-11H2,1-3H3/t12-,13+/m0/s1
InChIKeyIQUDBSWHMAKLSU-QWHCGFSZSA-N
XLogP2.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-2,5-dimethylmorpholin-4-yl]octan-1-one?
The IUPAC name of 1-[(2R,5S)-2,5-dimethylmorpholin-4-yl]octan-1-one (CID 98368513) is 1-[(2R,5S)-2,5-dimethylmorpholin-4-yl]octan-1-one.
What is the SMILES notation for 1-[(2R,5S)-2,5-dimethylmorpholin-4-yl]octan-1-one?
The canonical SMILES for 1-[(2R,5S)-2,5-dimethylmorpholin-4-yl]octan-1-one is CCCCCCCC(=O)N1C[C@@H](C)OC[C@@H]1C.
What is the InChIKey of 1-[(2R,5S)-2,5-dimethylmorpholin-4-yl]octan-1-one?
The InChIKey is IQUDBSWHMAKLSU-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H27NO2/c1-4-5-6-7-8-9-14(16)15-10-13(3)17-11-12(15)2/h12-13H,4-11H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of 1-[(2R,5S)-2,5-dimethylmorpholin-4-yl]octan-1-one?
1-[(2R,5S)-2,5-dimethylmorpholin-4-yl]octan-1-one has a molecular weight of 241.37 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-2,5-dimethylmorpholin-4-yl]octan-1-one is sourced from PubChem (CID 98368513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).