[(E)-1-(2-methylpiperidin-1-yl)dec-2-en-5-yl] benzoate

C23H35NO2 — CID 163359738

IUPAC[(E)-1-(2-methylpiperidin-1-yl)dec-2-en-5-yl] benzoate
SMILESCCCCCC(C/C=C/CN1CCCCC1C)OC(=O)c1ccccc1
InChIInChI=1S/C23H35NO2/c1-3-4-6-16-22(26-23(25)21-14-7-5-8-15-21)17-10-12-19-24-18-11-9-13-20(24)2/h5,7-8,10,12,14-15,20,22H,3-4,6,9,11,13,16-19H2,1-2H3/b12-10+
InChIKeyNKYALYZNFBKBOP-ZRDIBKRKSA-N
MW357.54 g/mol
LogP5.61
Rot. Bonds10

About [(E)-1-(2-methylpiperidin-1-yl)dec-2-en-5-yl] benzoate

[(E)-1-(2-methylpiperidin-1-yl)dec-2-en-5-yl] benzoate (PubChem CID 163359738) has the molecular formula C23H35NO2 and a molecular weight of 357.54 g/mol. Its IUPAC name is [(E)-1-(2-methylpiperidin-1-yl)dec-2-en-5-yl] benzoate.

Molecular Properties

Compound Name[(E)-1-(2-methylpiperidin-1-yl)dec-2-en-5-yl] benzoate
PubChem CID163359738
Molecular FormulaC23H35NO2
Molecular Weight357.54 g/mol
Exact Mass357.27
IUPAC Name[(E)-1-(2-methylpiperidin-1-yl)dec-2-en-5-yl] benzoate
SMILESCCCCCC(C/C=C/CN1CCCCC1C)OC(=O)c1ccccc1
InChIInChI=1S/C23H35NO2/c1-3-4-6-16-22(26-23(25)21-14-7-5-8-15-21)17-10-12-19-24-18-11-9-13-20(24)2/h5,7-8,10,12,14-15,20,22H,3-4,6,9,11,13,16-19H2,1-2H3/b12-10+
InChIKeyNKYALYZNFBKBOP-ZRDIBKRKSA-N
XLogP5.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.54
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

decan-4-yl benzoate
CID 13141769
[(2S)-1-[(2R)-1-propylpiperidin-2-yl]propan-2-yl] benzoate
CID 98100006
1-hydroxydecyl benzoate
CID 54112556
1-phenylhexyl benzoate
CID 57263824
(3-hydroxy-2-methylundec-4-yn-6-yl) benzoate
CID 134880441
3-tridecan-4-yloxycarbonylbenzoic acid
CID 69419803
[(E)-1-fluorodec-2-en-4-yl] benzoate
CID 12015067
tridecan-5-yl 4-bromobenzoate
CID 603242
1,7-dihydroxyheptan-3-yl benzoate
CID 174653580
1-(3-methylpiperidin-1-yl)propan-2-yl benzoate;hydrochloride
CID 138401154
[(Z)-1-oxooctadec-9-en-2-yl] benzoate
CID 89296568
N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 60668475

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(2-methylpiperidin-1-yl)dec-2-en-5-yl] benzoate?
The IUPAC name of [(E)-1-(2-methylpiperidin-1-yl)dec-2-en-5-yl] benzoate (CID 163359738) is [(E)-1-(2-methylpiperidin-1-yl)dec-2-en-5-yl] benzoate.
What is the SMILES notation for [(E)-1-(2-methylpiperidin-1-yl)dec-2-en-5-yl] benzoate?
The canonical SMILES for [(E)-1-(2-methylpiperidin-1-yl)dec-2-en-5-yl] benzoate is CCCCCC(C/C=C/CN1CCCCC1C)OC(=O)c1ccccc1.
What is the InChIKey of [(E)-1-(2-methylpiperidin-1-yl)dec-2-en-5-yl] benzoate?
The InChIKey is NKYALYZNFBKBOP-ZRDIBKRKSA-N. The full InChI is InChI=1S/C23H35NO2/c1-3-4-6-16-22(26-23(25)21-14-7-5-8-15-21)17-10-12-19-24-18-11-9-13-20(24)2/h5,7-8,10,12,14-15,20,22H,3-4,6,9,11,13,16-19H2,1-2H3/b12-10+.
What are the key properties of [(E)-1-(2-methylpiperidin-1-yl)dec-2-en-5-yl] benzoate?
[(E)-1-(2-methylpiperidin-1-yl)dec-2-en-5-yl] benzoate has a molecular weight of 357.54 g/mol, XLogP of 5.61, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(2-methylpiperidin-1-yl)dec-2-en-5-yl] benzoate is sourced from PubChem (CID 163359738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).