1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-ethylhexane-1,2-dione

C14H25NO3 — CID 130457276

IUPAC1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-ethylhexane-1,2-dione
SMILESCCCC(CC)C(=O)C(=O)N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C14H25NO3/c1-5-7-12(6-2)13(16)14(17)15-8-10(3)18-11(4)9-15/h10-12H,5-9H2,1-4H3/t10-,11+,12?
InChIKeySHGKQOQYUKGKEX-FOSCPWQOSA-N
MW255.36 g/mol
LogP2.02
Rot. Bonds5

About 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-ethylhexane-1,2-dione

1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-ethylhexane-1,2-dione (PubChem CID 130457276) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-ethylhexane-1,2-dione.

Molecular Properties

Compound Name1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-ethylhexane-1,2-dione
PubChem CID130457276
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-ethylhexane-1,2-dione
SMILESCCCC(CC)C(=O)C(=O)N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C14H25NO3/c1-5-7-12(6-2)13(16)14(17)15-8-10(3)18-11(4)9-15/h10-12H,5-9H2,1-4H3/t10-,11+,12?
InChIKeySHGKQOQYUKGKEX-FOSCPWQOSA-N
XLogP2.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-ethylhexane-1,2-dione?
The IUPAC name of 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-ethylhexane-1,2-dione (CID 130457276) is 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-ethylhexane-1,2-dione.
What is the SMILES notation for 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-ethylhexane-1,2-dione?
The canonical SMILES for 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-ethylhexane-1,2-dione is CCCC(CC)C(=O)C(=O)N1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-ethylhexane-1,2-dione?
The InChIKey is SHGKQOQYUKGKEX-FOSCPWQOSA-N. The full InChI is InChI=1S/C14H25NO3/c1-5-7-12(6-2)13(16)14(17)15-8-10(3)18-11(4)9-15/h10-12H,5-9H2,1-4H3/t10-,11+,12?.
What are the key properties of 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-ethylhexane-1,2-dione?
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-ethylhexane-1,2-dione has a molecular weight of 255.36 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-ethylhexane-1,2-dione is sourced from PubChem (CID 130457276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).