(2S,5S)-5-[[(1R)-cyclohex-2-en-1-yl]methyl]-5-ethyl-2-(2-hydroxyethyl)morpholin-3-one;methanol

C16H29NO4 — CID 143558559

IUPAC(2S,5S)-5-[[(1R)-cyclohex-2-en-1-yl]methyl]-5-ethyl-2-(2-hydroxyethyl)morpholin-3-one;methanol
SMILESCC[C@]1(C[C@@H]2C=CCCC2)CO[C@@H](CCO)C(=O)N1.CO
InChIInChI=1S/C15H25NO3.CH4O/c1-2-15(10-12-6-4-3-5-7-12)11-19-13(8-9-17)14(18)16-15;1-2/h4,6,12-13,17H,2-3,5,7-11H2,1H3,(H,16,18);2H,1H3/t12-,13+,15+;/m1./s1
InChIKeyDWLYOEOPLFKABQ-OQSTVXQLSA-N
MW299.41 g/mol
LogP1.39
Rot. Bonds5

About (2S,5S)-5-[[(1R)-cyclohex-2-en-1-yl]methyl]-5-ethyl-2-(2-hydroxyethyl)morpholin-3-one;methanol

(2S,5S)-5-[[(1R)-cyclohex-2-en-1-yl]methyl]-5-ethyl-2-(2-hydroxyethyl)morpholin-3-one;methanol (PubChem CID 143558559) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is (2S,5S)-5-[[(1R)-cyclohex-2-en-1-yl]methyl]-5-ethyl-2-(2-hydroxyethyl)morpholin-3-one;methanol.

Molecular Properties

Compound Name(2S,5S)-5-[[(1R)-cyclohex-2-en-1-yl]methyl]-5-ethyl-2-(2-hydroxyethyl)morpholin-3-one;methanol
PubChem CID143558559
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Name(2S,5S)-5-[[(1R)-cyclohex-2-en-1-yl]methyl]-5-ethyl-2-(2-hydroxyethyl)morpholin-3-one;methanol
SMILESCC[C@]1(C[C@@H]2C=CCCC2)CO[C@@H](CCO)C(=O)N1.CO
InChIInChI=1S/C15H25NO3.CH4O/c1-2-15(10-12-6-4-3-5-7-12)11-19-13(8-9-17)14(18)16-15;1-2/h4,6,12-13,17H,2-3,5,7-11H2,1H3,(H,16,18);2H,1H3/t12-,13+,15+;/m1./s1
InChIKeyDWLYOEOPLFKABQ-OQSTVXQLSA-N
XLogP1.39
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[Cyclohex-2-en-1-yl(hydroxy)methyl]-6-(2-hydroxyethyl)-3-methylmorpholine-2,5-dione
CID 70952269
3-(Cyclohex-2-en-1-ylmethyl)-6-(2-hydroxyethyl)-3-methylmorpholine-2,5-dione
CID 143895277
(2S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-ethyl-2-(2-hydroxyethyl)morpholin-3-one
CID 145482378
(2S,5S)-5-[[(1R)-cyclohex-2-en-1-yl]methyl]-5-ethyl-2-(2-hydroxyethyl)morpholin-3-one
CID 143558560

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[[(1R)-cyclohex-2-en-1-yl]methyl]-5-ethyl-2-(2-hydroxyethyl)morpholin-3-one;methanol?
The IUPAC name of (2S,5S)-5-[[(1R)-cyclohex-2-en-1-yl]methyl]-5-ethyl-2-(2-hydroxyethyl)morpholin-3-one;methanol (CID 143558559) is (2S,5S)-5-[[(1R)-cyclohex-2-en-1-yl]methyl]-5-ethyl-2-(2-hydroxyethyl)morpholin-3-one;methanol.
What is the SMILES notation for (2S,5S)-5-[[(1R)-cyclohex-2-en-1-yl]methyl]-5-ethyl-2-(2-hydroxyethyl)morpholin-3-one;methanol?
The canonical SMILES for (2S,5S)-5-[[(1R)-cyclohex-2-en-1-yl]methyl]-5-ethyl-2-(2-hydroxyethyl)morpholin-3-one;methanol is CC[C@]1(C[C@@H]2C=CCCC2)CO[C@@H](CCO)C(=O)N1.CO.
What is the InChIKey of (2S,5S)-5-[[(1R)-cyclohex-2-en-1-yl]methyl]-5-ethyl-2-(2-hydroxyethyl)morpholin-3-one;methanol?
The InChIKey is DWLYOEOPLFKABQ-OQSTVXQLSA-N. The full InChI is InChI=1S/C15H25NO3.CH4O/c1-2-15(10-12-6-4-3-5-7-12)11-19-13(8-9-17)14(18)16-15;1-2/h4,6,12-13,17H,2-3,5,7-11H2,1H3,(H,16,18);2H,1H3/t12-,13+,15+;/m1./s1.
What are the key properties of (2S,5S)-5-[[(1R)-cyclohex-2-en-1-yl]methyl]-5-ethyl-2-(2-hydroxyethyl)morpholin-3-one;methanol?
(2S,5S)-5-[[(1R)-cyclohex-2-en-1-yl]methyl]-5-ethyl-2-(2-hydroxyethyl)morpholin-3-one;methanol has a molecular weight of 299.41 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[[(1R)-cyclohex-2-en-1-yl]methyl]-5-ethyl-2-(2-hydroxyethyl)morpholin-3-one;methanol is sourced from PubChem (CID 143558559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).