ethyl 3,6-dimethylheptanimidate

C11H23NO — CID 137435687

IUPACethyl 3,6-dimethylheptanimidate
SMILES[H]/N=C(/CC(C)CCC(C)C)OCC
InChIInChI=1S/C11H23NO/c1-5-13-11(12)8-10(4)7-6-9(2)3/h9-10,12H,5-8H2,1-4H3/b12-11-
InChIKeyJGGFYZRNWLFHMX-QXMHVHEDSA-N
MW185.31 g/mol
LogP3.46
Rot. Bonds6

About ethyl 3,6-dimethylheptanimidate

ethyl 3,6-dimethylheptanimidate (PubChem CID 137435687) has the molecular formula C11H23NO and a molecular weight of 185.31 g/mol. Its IUPAC name is ethyl 3,6-dimethylheptanimidate.

Molecular Properties

Compound Nameethyl 3,6-dimethylheptanimidate
PubChem CID137435687
Molecular FormulaC11H23NO
Molecular Weight185.31 g/mol
Exact Mass185.18
IUPAC Nameethyl 3,6-dimethylheptanimidate
SMILES[H]/N=C(/CC(C)CCC(C)C)OCC
InChIInChI=1S/C11H23NO/c1-5-13-11(12)8-10(4)7-6-9(2)3/h9-10,12H,5-8H2,1-4H3/b12-11-
InChIKeyJGGFYZRNWLFHMX-QXMHVHEDSA-N
XLogP3.46
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.31
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 3,6-dimethylheptanimidate 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 3,6-dimethylheptanimidate?
The IUPAC name of ethyl 3,6-dimethylheptanimidate (CID 137435687) is ethyl 3,6-dimethylheptanimidate.
What is the SMILES notation for ethyl 3,6-dimethylheptanimidate?
The canonical SMILES for ethyl 3,6-dimethylheptanimidate is [H]/N=C(/CC(C)CCC(C)C)OCC.
What is the InChIKey of ethyl 3,6-dimethylheptanimidate?
The InChIKey is JGGFYZRNWLFHMX-QXMHVHEDSA-N. The full InChI is InChI=1S/C11H23NO/c1-5-13-11(12)8-10(4)7-6-9(2)3/h9-10,12H,5-8H2,1-4H3/b12-11-.
What are the key properties of ethyl 3,6-dimethylheptanimidate?
ethyl 3,6-dimethylheptanimidate has a molecular weight of 185.31 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,6-dimethylheptanimidate is sourced from PubChem (CID 137435687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).