methyl 6-imino-6-methoxyhexanoate

C8H15NO3 — CID 23189824

IUPACmethyl 6-imino-6-methoxyhexanoate
SMILES[H]/N=C(/CCCCC(=O)OC)OC
InChIInChI=1S/C8H15NO3/c1-11-7(9)5-3-4-6-8(10)12-2/h9H,3-6H2,1-2H3/b9-7-
InChIKeyGPWHRNCWEWWREW-CLFYSBASSA-N
MW173.21 g/mol
LogP1.34
Rot. Bonds5

About methyl 6-imino-6-methoxyhexanoate

methyl 6-imino-6-methoxyhexanoate (PubChem CID 23189824) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is methyl 6-imino-6-methoxyhexanoate.

Molecular Properties

Compound Namemethyl 6-imino-6-methoxyhexanoate
PubChem CID23189824
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Namemethyl 6-imino-6-methoxyhexanoate
SMILES[H]/N=C(/CCCCC(=O)OC)OC
InChIInChI=1S/C8H15NO3/c1-11-7(9)5-3-4-6-8(10)12-2/h9H,3-6H2,1-2H3/b9-7-
InChIKeyGPWHRNCWEWWREW-CLFYSBASSA-N
XLogP1.34
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-imino-6-methoxyhexanoate?
The IUPAC name of methyl 6-imino-6-methoxyhexanoate (CID 23189824) is methyl 6-imino-6-methoxyhexanoate.
What is the SMILES notation for methyl 6-imino-6-methoxyhexanoate?
The canonical SMILES for methyl 6-imino-6-methoxyhexanoate is [H]/N=C(/CCCCC(=O)OC)OC.
What is the InChIKey of methyl 6-imino-6-methoxyhexanoate?
The InChIKey is GPWHRNCWEWWREW-CLFYSBASSA-N. The full InChI is InChI=1S/C8H15NO3/c1-11-7(9)5-3-4-6-8(10)12-2/h9H,3-6H2,1-2H3/b9-7-.
What are the key properties of methyl 6-imino-6-methoxyhexanoate?
methyl 6-imino-6-methoxyhexanoate has a molecular weight of 173.21 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-imino-6-methoxyhexanoate is sourced from PubChem (CID 23189824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).