tert-butyl methanimidate;(E)-1-(5-chloro-2-methylphenyl)pent-1-en-3-one

C17H24ClNO2 — CID 142887236

IUPACtert-butyl methanimidate;(E)-1-(5-chloro-2-methylphenyl)pent-1-en-3-one
SMILESCCC(=O)/C=C/c1cc(Cl)ccc1C.[H]/N=C/OC(C)(C)C
InChIInChI=1S/C12H13ClO.C5H11NO/c1-3-12(14)7-5-10-8-11(13)6-4-9(10)2;1-5(2,3)7-4-6/h4-8H,3H2,1-2H3;4,6H,1-3H3/b7-5+;6-4+
InChIKeyZJKKSCHMPWYBGV-OJLQDYHYSA-N
MW309.84 g/mol
LogP5.05
Rot. Bonds4

About tert-butyl methanimidate;(E)-1-(5-chloro-2-methylphenyl)pent-1-en-3-one

tert-butyl methanimidate;(E)-1-(5-chloro-2-methylphenyl)pent-1-en-3-one (PubChem CID 142887236) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is tert-butyl methanimidate;(E)-1-(5-chloro-2-methylphenyl)pent-1-en-3-one.

Molecular Properties

Compound Nametert-butyl methanimidate;(E)-1-(5-chloro-2-methylphenyl)pent-1-en-3-one
PubChem CID142887236
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Nametert-butyl methanimidate;(E)-1-(5-chloro-2-methylphenyl)pent-1-en-3-one
SMILESCCC(=O)/C=C/c1cc(Cl)ccc1C.[H]/N=C/OC(C)(C)C
InChIInChI=1S/C12H13ClO.C5H11NO/c1-3-12(14)7-5-10-8-11(13)6-4-9(10)2;1-5(2,3)7-4-6/h4-8H,3H2,1-2H3;4,6H,1-3H3/b7-5+;6-4+
InChIKeyZJKKSCHMPWYBGV-OJLQDYHYSA-N
XLogP5.05
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.84
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl methanimidate;(E)-1-(5-chloro-2-methylphenyl)pent-1-en-3-one 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 tert-butyl methanimidate;(E)-1-(5-chloro-2-methylphenyl)pent-1-en-3-one?
The IUPAC name of tert-butyl methanimidate;(E)-1-(5-chloro-2-methylphenyl)pent-1-en-3-one (CID 142887236) is tert-butyl methanimidate;(E)-1-(5-chloro-2-methylphenyl)pent-1-en-3-one.
What is the SMILES notation for tert-butyl methanimidate;(E)-1-(5-chloro-2-methylphenyl)pent-1-en-3-one?
The canonical SMILES for tert-butyl methanimidate;(E)-1-(5-chloro-2-methylphenyl)pent-1-en-3-one is CCC(=O)/C=C/c1cc(Cl)ccc1C.[H]/N=C/OC(C)(C)C.
What is the InChIKey of tert-butyl methanimidate;(E)-1-(5-chloro-2-methylphenyl)pent-1-en-3-one?
The InChIKey is ZJKKSCHMPWYBGV-OJLQDYHYSA-N. The full InChI is InChI=1S/C12H13ClO.C5H11NO/c1-3-12(14)7-5-10-8-11(13)6-4-9(10)2;1-5(2,3)7-4-6/h4-8H,3H2,1-2H3;4,6H,1-3H3/b7-5+;6-4+.
What are the key properties of tert-butyl methanimidate;(E)-1-(5-chloro-2-methylphenyl)pent-1-en-3-one?
tert-butyl methanimidate;(E)-1-(5-chloro-2-methylphenyl)pent-1-en-3-one has a molecular weight of 309.84 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl methanimidate;(E)-1-(5-chloro-2-methylphenyl)pent-1-en-3-one is sourced from PubChem (CID 142887236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).