ethyl 3-imino-5,5-dimethylhexanoate

C10H19NO2 — CID 90708273

IUPACethyl 3-imino-5,5-dimethylhexanoate
SMILES[H]/N=C(\CC(=O)OCC)CC(C)(C)C
InChIInChI=1S/C10H19NO2/c1-5-13-9(12)6-8(11)7-10(2,3)4/h11H,5-7H2,1-4H3/b11-8+
InChIKeyCBEPXLLNCQQSAD-DHZHZOJOSA-N
MW185.27 g/mol
LogP2.40
Rot. Bonds4

About ethyl 3-imino-5,5-dimethylhexanoate

ethyl 3-imino-5,5-dimethylhexanoate (PubChem CID 90708273) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is ethyl 3-imino-5,5-dimethylhexanoate.

Molecular Properties

Compound Nameethyl 3-imino-5,5-dimethylhexanoate
PubChem CID90708273
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Nameethyl 3-imino-5,5-dimethylhexanoate
SMILES[H]/N=C(\CC(=O)OCC)CC(C)(C)C
InChIInChI=1S/C10H19NO2/c1-5-13-9(12)6-8(11)7-10(2,3)4/h11H,5-7H2,1-4H3/b11-8+
InChIKeyCBEPXLLNCQQSAD-DHZHZOJOSA-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 ethyl 3-imino-5,5-dimethylhexanoate 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 ethyl 3-imino-5,5-dimethylhexanoate?
The IUPAC name of ethyl 3-imino-5,5-dimethylhexanoate (CID 90708273) is ethyl 3-imino-5,5-dimethylhexanoate.
What is the SMILES notation for ethyl 3-imino-5,5-dimethylhexanoate?
The canonical SMILES for ethyl 3-imino-5,5-dimethylhexanoate is [H]/N=C(\CC(=O)OCC)CC(C)(C)C.
What is the InChIKey of ethyl 3-imino-5,5-dimethylhexanoate?
The InChIKey is CBEPXLLNCQQSAD-DHZHZOJOSA-N. The full InChI is InChI=1S/C10H19NO2/c1-5-13-9(12)6-8(11)7-10(2,3)4/h11H,5-7H2,1-4H3/b11-8+.
What are the key properties of ethyl 3-imino-5,5-dimethylhexanoate?
ethyl 3-imino-5,5-dimethylhexanoate 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 ethyl 3-imino-5,5-dimethylhexanoate is sourced from PubChem (CID 90708273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).