2-cyanopentyl benzoate

C13H15NO2 — CID 123568699

IUPAC2-cyanopentyl benzoate
SMILESCCCC(C#N)COC(=O)c1ccccc1
InChIInChI=1S/C13H15NO2/c1-2-6-11(9-14)10-16-13(15)12-7-4-3-5-8-12/h3-5,7-8,11H,2,6,10H2,1H3
InChIKeyLPKHNQCUZRUTFJ-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.78
Rot. Bonds5

About 2-cyanopentyl benzoate

2-cyanopentyl benzoate (PubChem CID 123568699) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-cyanopentyl benzoate.

Molecular Properties

Compound Name2-cyanopentyl benzoate
PubChem CID123568699
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name2-cyanopentyl benzoate
SMILESCCCC(C#N)COC(=O)c1ccccc1
InChIInChI=1S/C13H15NO2/c1-2-6-11(9-14)10-16-13(15)12-7-4-3-5-8-12/h3-5,7-8,11H,2,6,10H2,1H3
InChIKeyLPKHNQCUZRUTFJ-UHFFFAOYSA-N
XLogP2.78
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(benzoyloxymethyl)pentyl benzoate;ethane-1,2-diol
CID 122470402
2-(benzoyloxymethyl)heptyl benzoate
CID 66728228
2-phenacylhexanenitrile
CID 162717827
2-propanoyloxypentyl benzoate
CID 142753434
(3-benzoyloxy-2-propylhexyl) benzoate
CID 23125834
4-methylheptyl benzoate
CID 163114376
2-aminodecyl benzoate
CID 141308993
[(2S)-pentan-2-yl] benzoate
CID 101019298
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
2-cyanopentyl prop-2-enoate
CID 139708015
[4-(benzoyloxymethyl)-2,3-diethylhexyl] benzoate
CID 141064314

Frequently Asked Questions

What is the IUPAC name of 2-cyanopentyl benzoate?
The IUPAC name of 2-cyanopentyl benzoate (CID 123568699) is 2-cyanopentyl benzoate.
What is the SMILES notation for 2-cyanopentyl benzoate?
The canonical SMILES for 2-cyanopentyl benzoate is CCCC(C#N)COC(=O)c1ccccc1.
What is the InChIKey of 2-cyanopentyl benzoate?
The InChIKey is LPKHNQCUZRUTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-2-6-11(9-14)10-16-13(15)12-7-4-3-5-8-12/h3-5,7-8,11H,2,6,10H2,1H3.
What are the key properties of 2-cyanopentyl benzoate?
2-cyanopentyl benzoate has a molecular weight of 217.27 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanopentyl benzoate is sourced from PubChem (CID 123568699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).