methyl 2-(N-benzyl-C-methylcarbonimidoyl)hex-5-enoate

C16H21NO2 — CID 10978178

IUPACmethyl 2-(N-benzyl-C-methylcarbonimidoyl)hex-5-enoate
SMILESC=CCCC(C(=O)OC)/C(C)=N/Cc1ccccc1
InChIInChI=1S/C16H21NO2/c1-4-5-11-15(16(18)19-3)13(2)17-12-14-9-7-6-8-10-14/h4,6-10,15H,1,5,11-12H2,2-3H3/b17-13+
InChIKeyQPLDWDDYDUHELT-GHRIWEEISA-N
MW259.35 g/mol
LogP3.40
Rot. Bonds7

About methyl 2-(N-benzyl-C-methylcarbonimidoyl)hex-5-enoate

methyl 2-(N-benzyl-C-methylcarbonimidoyl)hex-5-enoate (PubChem CID 10978178) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is methyl 2-(N-benzyl-C-methylcarbonimidoyl)hex-5-enoate.

Molecular Properties

Compound Namemethyl 2-(N-benzyl-C-methylcarbonimidoyl)hex-5-enoate
PubChem CID10978178
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Namemethyl 2-(N-benzyl-C-methylcarbonimidoyl)hex-5-enoate
SMILESC=CCCC(C(=O)OC)/C(C)=N/Cc1ccccc1
InChIInChI=1S/C16H21NO2/c1-4-5-11-15(16(18)19-3)13(2)17-12-14-9-7-6-8-10-14/h4,6-10,15H,1,5,11-12H2,2-3H3/b17-13+
InChIKeyQPLDWDDYDUHELT-GHRIWEEISA-N
XLogP3.40
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(N-benzyl-C-methylcarbonimidoyl)hex-5-enoate?
The IUPAC name of methyl 2-(N-benzyl-C-methylcarbonimidoyl)hex-5-enoate (CID 10978178) is methyl 2-(N-benzyl-C-methylcarbonimidoyl)hex-5-enoate.
What is the SMILES notation for methyl 2-(N-benzyl-C-methylcarbonimidoyl)hex-5-enoate?
The canonical SMILES for methyl 2-(N-benzyl-C-methylcarbonimidoyl)hex-5-enoate is C=CCCC(C(=O)OC)/C(C)=N/Cc1ccccc1.
What is the InChIKey of methyl 2-(N-benzyl-C-methylcarbonimidoyl)hex-5-enoate?
The InChIKey is QPLDWDDYDUHELT-GHRIWEEISA-N. The full InChI is InChI=1S/C16H21NO2/c1-4-5-11-15(16(18)19-3)13(2)17-12-14-9-7-6-8-10-14/h4,6-10,15H,1,5,11-12H2,2-3H3/b17-13+.
What are the key properties of methyl 2-(N-benzyl-C-methylcarbonimidoyl)hex-5-enoate?
methyl 2-(N-benzyl-C-methylcarbonimidoyl)hex-5-enoate has a molecular weight of 259.35 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(N-benzyl-C-methylcarbonimidoyl)hex-5-enoate is sourced from PubChem (CID 10978178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).