methyl 6-(benzylideneamino)hexanoate

C14H19NO2 — CID 11020797

IUPACmethyl 6-(benzylideneamino)hexanoate
SMILESCOC(=O)CCCCC/N=C/c1ccccc1
InChIInChI=1S/C14H19NO2/c1-17-14(16)10-6-3-7-11-15-12-13-8-4-2-5-9-13/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3/b15-12+
InChIKeyQGMBFMVYIOWELS-NTCAYCPXSA-N
MW233.31 g/mol
LogP2.84
Rot. Bonds7

About methyl 6-(benzylideneamino)hexanoate

methyl 6-(benzylideneamino)hexanoate (PubChem CID 11020797) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is methyl 6-(benzylideneamino)hexanoate.

Molecular Properties

Compound Namemethyl 6-(benzylideneamino)hexanoate
PubChem CID11020797
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Namemethyl 6-(benzylideneamino)hexanoate
SMILESCOC(=O)CCCCC/N=C/c1ccccc1
InChIInChI=1S/C14H19NO2/c1-17-14(16)10-6-3-7-11-15-12-13-8-4-2-5-9-13/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3/b15-12+
InChIKeyQGMBFMVYIOWELS-NTCAYCPXSA-N
XLogP2.84
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 8-[(2E)-2-benzylidenehydrazinyl]-8-oxooctanoate
CID 23864470
methyl 4-[(4-chlorophenyl)methylideneamino]butanoate
CID 11379452
methyl 2-(benzylideneamino)acetate
CID 132550307
methyl 8-oxo-8-(3-phenylprop-2-enylamino)octanoate
CID 66958561
methyl 8-hydroxy-8-phenyloctanoate
CID 139616789
1,1'-biphenyl;methyl tetradecanoate
CID 175273282
methyl 8-methoxy-8-phenyloctanoate
CID 170851952
methyl 8-amino-7-phenyloctanoate
CID 10060632
(15-methoxy-15-oxopentadecyl)-triphenylphosphanium
CID 10508386
methyl 7-amino-7-phenylheptanoate
CID 139616773
methyl 8,8-diphenyloct-7-enoate
CID 13104337
(8Z)-8-[(E)-benzylidenehydrazinylidene]-8-methoxyoctanoic acid
CID 130335288

Frequently Asked Questions

What is the IUPAC name of methyl 6-(benzylideneamino)hexanoate?
The IUPAC name of methyl 6-(benzylideneamino)hexanoate (CID 11020797) is methyl 6-(benzylideneamino)hexanoate.
What is the SMILES notation for methyl 6-(benzylideneamino)hexanoate?
The canonical SMILES for methyl 6-(benzylideneamino)hexanoate is COC(=O)CCCCC/N=C/c1ccccc1.
What is the InChIKey of methyl 6-(benzylideneamino)hexanoate?
The InChIKey is QGMBFMVYIOWELS-NTCAYCPXSA-N. The full InChI is InChI=1S/C14H19NO2/c1-17-14(16)10-6-3-7-11-15-12-13-8-4-2-5-9-13/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3/b15-12+.
What are the key properties of methyl 6-(benzylideneamino)hexanoate?
methyl 6-(benzylideneamino)hexanoate has a molecular weight of 233.31 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(benzylideneamino)hexanoate is sourced from PubChem (CID 11020797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).