methyl 3-imino-6-methoxyhexanoate

C8H15NO3 — CID 54113202

IUPACmethyl 3-imino-6-methoxyhexanoate
SMILES[H]/N=C(\CCCOC)CC(=O)OC
InChIInChI=1S/C8H15NO3/c1-11-5-3-4-7(9)6-8(10)12-2/h9H,3-6H2,1-2H3/b9-7+
InChIKeyNINPRGAEGGSAPD-VQHVLOKHSA-N
MW173.21 g/mol
LogP1.00
Rot. Bonds6

About methyl 3-imino-6-methoxyhexanoate

methyl 3-imino-6-methoxyhexanoate (PubChem CID 54113202) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is methyl 3-imino-6-methoxyhexanoate.

Molecular Properties

Compound Namemethyl 3-imino-6-methoxyhexanoate
PubChem CID54113202
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Namemethyl 3-imino-6-methoxyhexanoate
SMILES[H]/N=C(\CCCOC)CC(=O)OC
InChIInChI=1S/C8H15NO3/c1-11-5-3-4-7(9)6-8(10)12-2/h9H,3-6H2,1-2H3/b9-7+
InChIKeyNINPRGAEGGSAPD-VQHVLOKHSA-N
XLogP1.00
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 51.00
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-imino-6-methoxyhexanoate?
The IUPAC name of methyl 3-imino-6-methoxyhexanoate (CID 54113202) is methyl 3-imino-6-methoxyhexanoate.
What is the SMILES notation for methyl 3-imino-6-methoxyhexanoate?
The canonical SMILES for methyl 3-imino-6-methoxyhexanoate is [H]/N=C(\CCCOC)CC(=O)OC.
What is the InChIKey of methyl 3-imino-6-methoxyhexanoate?
The InChIKey is NINPRGAEGGSAPD-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H15NO3/c1-11-5-3-4-7(9)6-8(10)12-2/h9H,3-6H2,1-2H3/b9-7+.
What are the key properties of methyl 3-imino-6-methoxyhexanoate?
methyl 3-imino-6-methoxyhexanoate has a molecular weight of 173.21 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-imino-6-methoxyhexanoate is sourced from PubChem (CID 54113202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).