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

C10H19NO3 — CID 58730200

IUPAC(E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enal
SMILESCNC(COC)[C@@H](/C=C/CC=O)OC
InChIInChI=1S/C10H19NO3/c1-11-9(8-13-2)10(14-3)6-4-5-7-12/h4,6-7,9-11H,5,8H2,1-3H3/b6-4+/t9?,10-/m1/s1
InChIKeyXGRMJSDPFJQGRI-KFCHPMLTSA-N
MW201.27 g/mol
LogP0.38
Rot. Bonds8

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

(E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enal (PubChem CID 58730200) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is (E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enal.

Molecular Properties

Compound Name(E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enal
PubChem CID58730200
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name(E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enal
SMILESCNC(COC)[C@@H](/C=C/CC=O)OC
InChIInChI=1S/C10H19NO3/c1-11-9(8-13-2)10(14-3)6-4-5-7-12/h4,6-7,9-11H,5,8H2,1-3H3/b6-4+/t9?,10-/m1/s1
InChIKeyXGRMJSDPFJQGRI-KFCHPMLTSA-N
XLogP0.38
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S,4R,5S)-4-methoxy-5-(propylamino)cyclopent-2-en-1-yl] acetate
CID 10536548
(E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enoic acid
CID 58730192
(E,4R)-4,6-dimethoxy-5-N-methylhex-2-ene-1,5-diamine
CID 58730214
(E,3R)-1,3,6-trimethoxy-N-methylhex-4-en-2-amine
CID 58730223
(E,5S)-6-N-ethynyl-5,7-dimethoxy-2-N-methylhept-3-ene-2,6-diamine
CID 173998205
(2R,5S)-2,5-dimethoxy-N-propylcyclopent-3-en-1-amine
CID 10511736
(2R,5S)-2,5-dimethoxy-N-prop-2-enylcyclopent-3-en-1-amine
CID 101993645
2,5-dimethoxy-N-methylcyclopent-3-en-1-amine
CID 129995531

Frequently Asked Questions

What is the IUPAC name of (E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enal?
The IUPAC name of (E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enal (CID 58730200) is (E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enal.
What is the SMILES notation for (E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enal?
The canonical SMILES for (E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enal is CNC(COC)[C@@H](/C=C/CC=O)OC.
What is the InChIKey of (E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enal?
The InChIKey is XGRMJSDPFJQGRI-KFCHPMLTSA-N. The full InChI is InChI=1S/C10H19NO3/c1-11-9(8-13-2)10(14-3)6-4-5-7-12/h4,6-7,9-11H,5,8H2,1-3H3/b6-4+/t9?,10-/m1/s1.
What are the key properties of (E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enal?
(E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enal has a molecular weight of 201.27 g/mol, XLogP of 0.38, 8 rotatable bonds, 1 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-enal is sourced from PubChem (CID 58730200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).