propan-2-yl 2-cyclohexylimino-3-methylbutanoate

C14H25NO2 — CID 158098457

IUPACpropan-2-yl 2-cyclohexylimino-3-methylbutanoate
SMILESCC(C)OC(=O)/C(=N/C1CCCCC1)C(C)C
InChIInChI=1S/C14H25NO2/c1-10(2)13(14(16)17-11(3)4)15-12-8-6-5-7-9-12/h10-12H,5-9H2,1-4H3/b15-13+
InChIKeyLPZRHOXNBIYKSP-FYWRMAATSA-N
MW239.36 g/mol
LogP3.37
Rot. Bonds4

About propan-2-yl 2-cyclohexylimino-3-methylbutanoate

propan-2-yl 2-cyclohexylimino-3-methylbutanoate (PubChem CID 158098457) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is propan-2-yl 2-cyclohexylimino-3-methylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-cyclohexylimino-3-methylbutanoate
PubChem CID158098457
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Namepropan-2-yl 2-cyclohexylimino-3-methylbutanoate
SMILESCC(C)OC(=O)/C(=N/C1CCCCC1)C(C)C
InChIInChI=1S/C14H25NO2/c1-10(2)13(14(16)17-11(3)4)15-12-8-6-5-7-9-12/h10-12H,5-9H2,1-4H3/b15-13+
InChIKeyLPZRHOXNBIYKSP-FYWRMAATSA-N
XLogP3.37
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-cyclohexylimino-3-methylbutanoate 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 propan-2-yl 2-cyclohexylimino-3-methylbutanoate?
The IUPAC name of propan-2-yl 2-cyclohexylimino-3-methylbutanoate (CID 158098457) is propan-2-yl 2-cyclohexylimino-3-methylbutanoate.
What is the SMILES notation for propan-2-yl 2-cyclohexylimino-3-methylbutanoate?
The canonical SMILES for propan-2-yl 2-cyclohexylimino-3-methylbutanoate is CC(C)OC(=O)/C(=N/C1CCCCC1)C(C)C.
What is the InChIKey of propan-2-yl 2-cyclohexylimino-3-methylbutanoate?
The InChIKey is LPZRHOXNBIYKSP-FYWRMAATSA-N. The full InChI is InChI=1S/C14H25NO2/c1-10(2)13(14(16)17-11(3)4)15-12-8-6-5-7-9-12/h10-12H,5-9H2,1-4H3/b15-13+.
What are the key properties of propan-2-yl 2-cyclohexylimino-3-methylbutanoate?
propan-2-yl 2-cyclohexylimino-3-methylbutanoate has a molecular weight of 239.36 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-cyclohexylimino-3-methylbutanoate is sourced from PubChem (CID 158098457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).