(E)-1-methoxy-2-(methylamino)hept-4-en-3-ol

C9H19NO2 — CID 21349590

IUPAC(E)-1-methoxy-2-(methylamino)hept-4-en-3-ol
SMILESCC/C=C/C(O)C(COC)NC
InChIInChI=1S/C9H19NO2/c1-4-5-6-9(11)8(10-2)7-12-3/h5-6,8-11H,4,7H2,1-3H3/b6-5+
InChIKeyGUZJGWRJNRONPH-AATRIKPKSA-N
MW173.26 g/mol
LogP0.55
Rot. Bonds6

About (E)-1-methoxy-2-(methylamino)hept-4-en-3-ol

(E)-1-methoxy-2-(methylamino)hept-4-en-3-ol (PubChem CID 21349590) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is (E)-1-methoxy-2-(methylamino)hept-4-en-3-ol.

Molecular Properties

Compound Name(E)-1-methoxy-2-(methylamino)hept-4-en-3-ol
PubChem CID21349590
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Name(E)-1-methoxy-2-(methylamino)hept-4-en-3-ol
SMILESCC/C=C/C(O)C(COC)NC
InChIInChI=1S/C9H19NO2/c1-4-5-6-9(11)8(10-2)7-12-3/h5-6,8-11H,4,7H2,1-3H3/b6-5+
InChIKeyGUZJGWRJNRONPH-AATRIKPKSA-N
XLogP0.55
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-methoxy-2-(methylamino)hept-4-en-3-ol?
The IUPAC name of (E)-1-methoxy-2-(methylamino)hept-4-en-3-ol (CID 21349590) is (E)-1-methoxy-2-(methylamino)hept-4-en-3-ol.
What is the SMILES notation for (E)-1-methoxy-2-(methylamino)hept-4-en-3-ol?
The canonical SMILES for (E)-1-methoxy-2-(methylamino)hept-4-en-3-ol is CC/C=C/C(O)C(COC)NC.
What is the InChIKey of (E)-1-methoxy-2-(methylamino)hept-4-en-3-ol?
The InChIKey is GUZJGWRJNRONPH-AATRIKPKSA-N. The full InChI is InChI=1S/C9H19NO2/c1-4-5-6-9(11)8(10-2)7-12-3/h5-6,8-11H,4,7H2,1-3H3/b6-5+.
What are the key properties of (E)-1-methoxy-2-(methylamino)hept-4-en-3-ol?
(E)-1-methoxy-2-(methylamino)hept-4-en-3-ol has a molecular weight of 173.26 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-methoxy-2-(methylamino)hept-4-en-3-ol is sourced from PubChem (CID 21349590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).