pentyl 4-cyanobenzoate

C13H15NO2 — CID 531615

IUPACpentyl 4-cyanobenzoate
SMILESCCCCCOC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C13H15NO2/c1-2-3-4-9-16-13(15)12-7-5-11(10-14)6-8-12/h5-8H,2-4,9H2,1H3
InChIKeyPSHNNCVKUDBIDE-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.91
Rot. Bonds5

About pentyl 4-cyanobenzoate

pentyl 4-cyanobenzoate (PubChem CID 531615) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is pentyl 4-cyanobenzoate.

Molecular Properties

Compound Namepentyl 4-cyanobenzoate
PubChem CID531615
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Namepentyl 4-cyanobenzoate
SMILESCCCCCOC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C13H15NO2/c1-2-3-4-9-16-13(15)12-7-5-11(10-14)6-8-12/h5-8H,2-4,9H2,1H3
InChIKeyPSHNNCVKUDBIDE-UHFFFAOYSA-N
XLogP2.91
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 ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze pentyl 4-cyanobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
11-bromoundecyl 4-cyanobenzoate
CID 56605379
octadecyl 4-ethynylbenzoate
CID 101180041
11-sulfanylundecyl 4-cyanobenzoate
CID 56605381
heptyl 4-ethynylbenzoate
CID 118588387
(4-cyanophenyl) 4-heptoxycarbonyloxybenzoate
CID 21404279
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
octadecyl 2-(4-cyanophenyl)prop-2-enoate
CID 137370257
[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
CID 122231894
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285

Frequently Asked Questions

What is the IUPAC name of pentyl 4-cyanobenzoate?
The IUPAC name of pentyl 4-cyanobenzoate (CID 531615) is pentyl 4-cyanobenzoate.
What is the SMILES notation for pentyl 4-cyanobenzoate?
The canonical SMILES for pentyl 4-cyanobenzoate is CCCCCOC(=O)c1ccc(C#N)cc1.
What is the InChIKey of pentyl 4-cyanobenzoate?
The InChIKey is PSHNNCVKUDBIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-2-3-4-9-16-13(15)12-7-5-11(10-14)6-8-12/h5-8H,2-4,9H2,1H3.
What are the key properties of pentyl 4-cyanobenzoate?
pentyl 4-cyanobenzoate has a molecular weight of 217.27 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-cyanobenzoate is sourced from PubChem (CID 531615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).