methyl 2-imino-6,6-dimethylheptanoate

C10H19NO2 — CID 57029020

IUPACmethyl 2-imino-6,6-dimethylheptanoate
SMILES[H]/N=C(/CCCC(C)(C)C)C(=O)OC
InChIInChI=1S/C10H19NO2/c1-10(2,3)7-5-6-8(11)9(12)13-4/h11H,5-7H2,1-4H3/b11-8-
InChIKeyXWESKHATBLHGQH-FLIBITNWSA-N
MW185.27 g/mol
LogP2.40
Rot. Bonds4

About methyl 2-imino-6,6-dimethylheptanoate

methyl 2-imino-6,6-dimethylheptanoate (PubChem CID 57029020) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is methyl 2-imino-6,6-dimethylheptanoate.

Molecular Properties

Compound Namemethyl 2-imino-6,6-dimethylheptanoate
PubChem CID57029020
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Namemethyl 2-imino-6,6-dimethylheptanoate
SMILES[H]/N=C(/CCCC(C)(C)C)C(=O)OC
InChIInChI=1S/C10H19NO2/c1-10(2,3)7-5-6-8(11)9(12)13-4/h11H,5-7H2,1-4H3/b11-8-
InChIKeyXWESKHATBLHGQH-FLIBITNWSA-N
XLogP2.40
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-imino-6,6-dimethylheptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-imino-6,6-dimethylheptanoate?
The IUPAC name of methyl 2-imino-6,6-dimethylheptanoate (CID 57029020) is methyl 2-imino-6,6-dimethylheptanoate.
What is the SMILES notation for methyl 2-imino-6,6-dimethylheptanoate?
The canonical SMILES for methyl 2-imino-6,6-dimethylheptanoate is [H]/N=C(/CCCC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl 2-imino-6,6-dimethylheptanoate?
The InChIKey is XWESKHATBLHGQH-FLIBITNWSA-N. The full InChI is InChI=1S/C10H19NO2/c1-10(2,3)7-5-6-8(11)9(12)13-4/h11H,5-7H2,1-4H3/b11-8-.
What are the key properties of methyl 2-imino-6,6-dimethylheptanoate?
methyl 2-imino-6,6-dimethylheptanoate has a molecular weight of 185.27 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-imino-6,6-dimethylheptanoate is sourced from PubChem (CID 57029020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).