methyl (E,2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoate

C11H21NO3 — CID 15735829

IUPACmethyl (E,2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoate
SMILESC/C=C/C[C@@H](C)[C@@H](O)[C@H](NC)C(=O)OC
InChIInChI=1S/C11H21NO3/c1-5-6-7-8(2)10(13)9(12-3)11(14)15-4/h5-6,8-10,12-13H,7H2,1-4H3/b6-5+/t8-,9+,10-/m1/s1
InChIKeyOWQHDOCNDDUTOX-RNWMEYJFSA-N
MW215.29 g/mol
LogP0.71
Rot. Bonds6

About methyl (E,2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoate

methyl (E,2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoate (PubChem CID 15735829) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is methyl (E,2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoate.

Molecular Properties

Compound Namemethyl (E,2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoate
PubChem CID15735829
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Namemethyl (E,2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoate
SMILESC/C=C/C[C@@H](C)[C@@H](O)[C@H](NC)C(=O)OC
InChIInChI=1S/C11H21NO3/c1-5-6-7-8(2)10(13)9(12-3)11(14)15-4/h5-6,8-10,12-13H,7H2,1-4H3/b6-5+/t8-,9+,10-/m1/s1
InChIKeyOWQHDOCNDDUTOX-RNWMEYJFSA-N
XLogP0.71
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E,2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoate with MolForge

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Related Compounds

(E,3S,4R,5R)-4-hydroxy-5-methyl-3-(methylamino)non-7-enoic acid
CID 155352131
(E,3S,7R,8R)-6-(dimethylamino)-7-hydroxy-2,8-dimethyl-3-(methylamino)dodec-10-ene-4,5-dione
CID 71315130
(E,2S,3R,4R)-2-amino-3-hydroxy-4-methyloct-6-enoic acid
CID 5282047
dimethyl 2-[(Z)-but-2-enyl]propanedioate
CID 12599389
methyl (2S,3R)-3-hydroxy-2-(methylamino)butanoate
CID 11615188
(E,2R,3S,4S)-3-hydroxy-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]oct-6-enoic acid
CID 88634726
(E,4R,5R)-3-ethyl-5-methylnon-7-en-4-ol
CID 89149802
(E,3S,4R)-3,4-dimethyloct-6-enamide
CID 89087152
ethane;(E)-N,3,4-trimethyloct-6-enamide
CID 144600492
(E,2S,3R,4R)-2-(dimethylamino)-3-hydroxy-4-methyloct-6-enoic acid
CID 5289446
2-(dimethylamino)-3-hydroxy-4-methyloct-6-enoic acid
CID 3371803
(2S,3R,4R)-3-hydroxy-5-methoxy-4-methyl-2-(methylamino)pentanoic acid
CID 14589444

Frequently Asked Questions

What is the IUPAC name of methyl (E,2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoate?
The IUPAC name of methyl (E,2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoate (CID 15735829) is methyl (E,2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoate.
What is the SMILES notation for methyl (E,2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoate?
The canonical SMILES for methyl (E,2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoate is C/C=C/C[C@@H](C)[C@@H](O)[C@H](NC)C(=O)OC.
What is the InChIKey of methyl (E,2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoate?
The InChIKey is OWQHDOCNDDUTOX-RNWMEYJFSA-N. The full InChI is InChI=1S/C11H21NO3/c1-5-6-7-8(2)10(13)9(12-3)11(14)15-4/h5-6,8-10,12-13H,7H2,1-4H3/b6-5+/t8-,9+,10-/m1/s1.
What are the key properties of methyl (E,2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoate?
methyl (E,2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoate has a molecular weight of 215.29 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoate is sourced from PubChem (CID 15735829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).