benzyl 2-(methylideneamino)-6-oxohexanoate

C14H17NO3 — CID 21017991

IUPACbenzyl 2-(methylideneamino)-6-oxohexanoate
SMILESC=NC(CCCC=O)C(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO3/c1-15-13(9-5-6-10-16)14(17)18-11-12-7-3-2-4-8-12/h2-4,7-8,10,13H,1,5-6,9,11H2
InChIKeyFKPQAJSXUNCFRI-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.17
Rot. Bonds8

About benzyl 2-(methylideneamino)-6-oxohexanoate

benzyl 2-(methylideneamino)-6-oxohexanoate (PubChem CID 21017991) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is benzyl 2-(methylideneamino)-6-oxohexanoate.

Molecular Properties

Compound Namebenzyl 2-(methylideneamino)-6-oxohexanoate
PubChem CID21017991
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namebenzyl 2-(methylideneamino)-6-oxohexanoate
SMILESC=NC(CCCC=O)C(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO3/c1-15-13(9-5-6-10-16)14(17)18-11-12-7-3-2-4-8-12/h2-4,7-8,10,13H,1,5-6,9,11H2
InChIKeyFKPQAJSXUNCFRI-UHFFFAOYSA-N
XLogP2.17
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(methylideneamino)-6-oxohexanoate?
The IUPAC name of benzyl 2-(methylideneamino)-6-oxohexanoate (CID 21017991) is benzyl 2-(methylideneamino)-6-oxohexanoate.
What is the SMILES notation for benzyl 2-(methylideneamino)-6-oxohexanoate?
The canonical SMILES for benzyl 2-(methylideneamino)-6-oxohexanoate is C=NC(CCCC=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(methylideneamino)-6-oxohexanoate?
The InChIKey is FKPQAJSXUNCFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-15-13(9-5-6-10-16)14(17)18-11-12-7-3-2-4-8-12/h2-4,7-8,10,13H,1,5-6,9,11H2.
What are the key properties of benzyl 2-(methylideneamino)-6-oxohexanoate?
benzyl 2-(methylideneamino)-6-oxohexanoate has a molecular weight of 247.29 g/mol, XLogP of 2.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(methylideneamino)-6-oxohexanoate is sourced from PubChem (CID 21017991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).