(E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enoic acid

C10H19NO4 — CID 58730192

IUPAC(E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enoic acid
SMILESCNC(COC)[C@@H](/C=C/CC(=O)O)OC
InChIInChI=1S/C10H19NO4/c1-11-8(7-14-2)9(15-3)5-4-6-10(12)13/h4-5,8-9,11H,6-7H2,1-3H3,(H,12,13)/b5-4+/t8?,9-/m1/s1
InChIKeyUPEOVWKGGBKUND-HOLAURBTSA-N
MW217.26 g/mol
LogP0.27
Rot. Bonds8

About (E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enoic acid

(E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enoic acid (PubChem CID 58730192) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is (E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enoic acid.

Molecular Properties

Compound Name(E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enoic acid
PubChem CID58730192
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name(E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enoic acid
SMILESCNC(COC)[C@@H](/C=C/CC(=O)O)OC
InChIInChI=1S/C10H19NO4/c1-11-8(7-14-2)9(15-3)5-4-6-10(12)13/h4-5,8-9,11H,6-7H2,1-3H3,(H,12,13)/b5-4+/t8?,9-/m1/s1
InChIKeyUPEOVWKGGBKUND-HOLAURBTSA-N
XLogP0.27
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,6R)-3-acetyloxy-6-ethyl-1,2,3,6-tetrahydropyridin-2-yl]methyl acetate
CID 10933640
[(2S,3S,6S)-3-acetyloxy-6-ethyl-1,2,3,6-tetrahydropyridin-2-yl]methyl acetate
CID 11791340
[(2R,3S,6S)-3-acetyloxy-6-ethyl-1,2,3,6-tetrahydropyridin-2-yl]methyl acetate
CID 21592565
[(2R,3S,6R)-3-acetyloxy-6-ethyl-1,2,3,6-tetrahydropyridin-2-yl]methyl acetate
CID 21592566
[(1S,4R,5S)-4-methoxy-5-(propylamino)cyclopent-2-en-1-yl] acetate
CID 10536548
(E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enal
CID 58730200
[(E,4S,5R)-5-amino-4,6-dihydroxyhex-2-enyl] propanoate
CID 59867076
[(E,2S,3R)-2-acetamido-1-hydroxyhex-4-en-3-yl] acetate
CID 59889487
4-[(E,2S,3S)-2-(ethylamino)-3-hydroxyhex-4-enoxy]-4-oxobutanoic acid
CID 89222751
[(E,2S,3R)-1-hydroxy-2-(propanoylamino)oct-4-en-3-yl] acetate
CID 90132723
6-But-2-enoyloxy-2-methyl-5-(methylamino)hex-2-enoic acid
CID 90782649
(E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enoic acid;(E,4R)-4,6-dimethoxy-5-N-methylhex-2-ene-1,5-diamine
CID 91415509

Frequently Asked Questions

What is the IUPAC name of (E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enoic acid?
The IUPAC name of (E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enoic acid (CID 58730192) is (E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enoic acid.
What is the SMILES notation for (E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enoic acid?
The canonical SMILES for (E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enoic acid is CNC(COC)[C@@H](/C=C/CC(=O)O)OC.
What is the InChIKey of (E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enoic acid?
The InChIKey is UPEOVWKGGBKUND-HOLAURBTSA-N. The full InChI is InChI=1S/C10H19NO4/c1-11-8(7-14-2)9(15-3)5-4-6-10(12)13/h4-5,8-9,11H,6-7H2,1-3H3,(H,12,13)/b5-4+/t8?,9-/m1/s1.
What are the key properties of (E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enoic acid?
(E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enoic acid has a molecular weight of 217.26 g/mol, XLogP of 0.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enoic acid is sourced from PubChem (CID 58730192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).