methyl 9-iminononanoate

C10H19NO2 — CID 87112734

IUPACmethyl 9-iminononanoate
SMILES[H]/N=C/CCCCCCCC(=O)OC
InChIInChI=1S/C10H19NO2/c1-13-10(12)8-6-4-2-3-5-7-9-11/h9,11H,2-8H2,1H3/b11-9+
InChIKeyPEZYMNSTIBHWLJ-PKNBQFBNSA-N
MW185.27 g/mol
LogP2.54
Rot. Bonds8

About methyl 9-iminononanoate

methyl 9-iminononanoate (PubChem CID 87112734) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is methyl 9-iminononanoate.

Molecular Properties

Compound Namemethyl 9-iminononanoate
PubChem CID87112734
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Namemethyl 9-iminononanoate
SMILES[H]/N=C/CCCCCCCC(=O)OC
InChIInChI=1S/C10H19NO2/c1-13-10(12)8-6-4-2-3-5-7-9-11/h9,11H,2-8H2,1H3/b11-9+
InChIKeyPEZYMNSTIBHWLJ-PKNBQFBNSA-N
XLogP2.54
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 9-iminononanoate?
The IUPAC name of methyl 9-iminononanoate (CID 87112734) is methyl 9-iminononanoate.
What is the SMILES notation for methyl 9-iminononanoate?
The canonical SMILES for methyl 9-iminononanoate is [H]/N=C/CCCCCCCC(=O)OC.
What is the InChIKey of methyl 9-iminononanoate?
The InChIKey is PEZYMNSTIBHWLJ-PKNBQFBNSA-N. The full InChI is InChI=1S/C10H19NO2/c1-13-10(12)8-6-4-2-3-5-7-9-11/h9,11H,2-8H2,1H3/b11-9+.
What are the key properties of methyl 9-iminononanoate?
methyl 9-iminononanoate has a molecular weight of 185.27 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-iminononanoate is sourced from PubChem (CID 87112734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).