5-cyanopentyl benzoate

C13H15NO2 — CID 118627179

IUPAC5-cyanopentyl benzoate
SMILESN#CCCCCCOC(=O)c1ccccc1
InChIInChI=1S/C13H15NO2/c14-10-6-1-2-7-11-16-13(15)12-8-4-3-5-9-12/h3-5,8-9H,1-2,6-7,11H2
InChIKeySGCZKTCMPPDKHJ-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.93
Rot. Bonds6

About 5-cyanopentyl benzoate

5-cyanopentyl benzoate (PubChem CID 118627179) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 5-cyanopentyl benzoate.

Molecular Properties

Compound Name5-cyanopentyl benzoate
PubChem CID118627179
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name5-cyanopentyl benzoate
SMILESN#CCCCCCOC(=O)c1ccccc1
InChIInChI=1S/C13H15NO2/c14-10-6-1-2-7-11-16-13(15)12-8-4-3-5-9-12/h3-5,8-9H,1-2,6-7,11H2
InChIKeySGCZKTCMPPDKHJ-UHFFFAOYSA-N
XLogP2.93
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(4S)-4-cyano-4-hydroxybutyl] benzoate
CID 101359500
3-cyanopropyl 3-cyanobenzoate
CID 46573563
5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate
CID 139725792
O-(3-cyanopropyl) benzenecarbothioate
CID 169100429
hexyl benzoate
CID 23235
12-chlorododecyl benzoate
CID 89400525
14-methylpentadecyl benzoate
CID 141181298
CID 172820816
CID 172820816
butyl benzoate;hexyl benzoate
CID 22163024
CID 162308343
CID 162308343
potassium;hexadecyl benzoate;hydride
CID 174392583
2-cyanatoethyl benzoate
CID 126625512

Frequently Asked Questions

What is the IUPAC name of 5-cyanopentyl benzoate?
The IUPAC name of 5-cyanopentyl benzoate (CID 118627179) is 5-cyanopentyl benzoate.
What is the SMILES notation for 5-cyanopentyl benzoate?
The canonical SMILES for 5-cyanopentyl benzoate is N#CCCCCCOC(=O)c1ccccc1.
What is the InChIKey of 5-cyanopentyl benzoate?
The InChIKey is SGCZKTCMPPDKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c14-10-6-1-2-7-11-16-13(15)12-8-4-3-5-9-12/h3-5,8-9H,1-2,6-7,11H2.
What are the key properties of 5-cyanopentyl benzoate?
5-cyanopentyl benzoate has a molecular weight of 217.27 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyanopentyl benzoate is sourced from PubChem (CID 118627179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).