4-(2-hexoxyacetyl)benzonitrile

C15H19NO2 — CID 43800645

IUPAC4-(2-hexoxyacetyl)benzonitrile
SMILESCCCCCCOCC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C15H19NO2/c1-2-3-4-5-10-18-12-15(17)14-8-6-13(11-16)7-9-14/h6-9H,2-5,10,12H2,1H3
InChIKeyORUNTNHFBOQRMV-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.34
Rot. Bonds8

About 4-(2-hexoxyacetyl)benzonitrile

4-(2-hexoxyacetyl)benzonitrile (PubChem CID 43800645) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 4-(2-hexoxyacetyl)benzonitrile.

Molecular Properties

Compound Name4-(2-hexoxyacetyl)benzonitrile
PubChem CID43800645
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name4-(2-hexoxyacetyl)benzonitrile
SMILESCCCCCCOCC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C15H19NO2/c1-2-3-4-5-10-18-12-15(17)14-8-6-13(11-16)7-9-14/h6-9H,2-5,10,12H2,1H3
InChIKeyORUNTNHFBOQRMV-UHFFFAOYSA-N
XLogP3.34
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2-hexoxyacetyl)benzonitrile 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

2-heptoxy-1-(4-methylphenyl)ethanone
CID 43800117
1-(4-ethylphenyl)-2-heptoxyethanone
CID 43800138
N-(4-cyanophenyl)-2-hexoxyacetamide
CID 29001744
pentyl 4-cyanobenzoate
CID 531615
4-[2-(2-cyclopropylethoxy)acetyl]benzonitrile
CID 106203248
4-[2-(3,3,3-trifluoropropoxy)acetyl]benzonitrile
CID 82956291
octadecyl 2-(4-cyanophenyl)prop-2-enoate
CID 137370257
[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
CID 122231894
2-butoxy-1-(4-chlorophenyl)ethanone
CID 43801198
4-decoxybenzonitrile
CID 19021371
4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile
CID 143092432
4-(pentoxymethyl)benzonitrile
CID 43275136

Frequently Asked Questions

What is the IUPAC name of 4-(2-hexoxyacetyl)benzonitrile?
The IUPAC name of 4-(2-hexoxyacetyl)benzonitrile (CID 43800645) is 4-(2-hexoxyacetyl)benzonitrile.
What is the SMILES notation for 4-(2-hexoxyacetyl)benzonitrile?
The canonical SMILES for 4-(2-hexoxyacetyl)benzonitrile is CCCCCCOCC(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-(2-hexoxyacetyl)benzonitrile?
The InChIKey is ORUNTNHFBOQRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-2-3-4-5-10-18-12-15(17)14-8-6-13(11-16)7-9-14/h6-9H,2-5,10,12H2,1H3.
What are the key properties of 4-(2-hexoxyacetyl)benzonitrile?
4-(2-hexoxyacetyl)benzonitrile has a molecular weight of 245.32 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hexoxyacetyl)benzonitrile is sourced from PubChem (CID 43800645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).