4-hexyl-3-(3-naphthalen-2-ylpropyl)oxetan-2-one

C22H28O2 — CID 122456293

IUPAC4-hexyl-3-(3-naphthalen-2-ylpropyl)oxetan-2-one
SMILESCCCCCCC1OC(=O)C1CCCc1ccc2ccccc2c1
InChIInChI=1S/C22H28O2/c1-2-3-4-5-13-21-20(22(23)24-21)12-8-9-17-14-15-18-10-6-7-11-19(18)16-17/h6-7,10-11,14-16,20-21H,2-5,8-9,12-13H2,1H3
InChIKeyRHLGCSKBSYSBPF-UHFFFAOYSA-N
MW324.46 g/mol
LogP5.67
Rot. Bonds9

About 4-hexyl-3-(3-naphthalen-2-ylpropyl)oxetan-2-one

4-hexyl-3-(3-naphthalen-2-ylpropyl)oxetan-2-one (PubChem CID 122456293) has the molecular formula C22H28O2 and a molecular weight of 324.46 g/mol. Its IUPAC name is 4-hexyl-3-(3-naphthalen-2-ylpropyl)oxetan-2-one.

Molecular Properties

Compound Name4-hexyl-3-(3-naphthalen-2-ylpropyl)oxetan-2-one
PubChem CID122456293
Molecular FormulaC22H28O2
Molecular Weight324.46 g/mol
Exact Mass324.21
IUPAC Name4-hexyl-3-(3-naphthalen-2-ylpropyl)oxetan-2-one
SMILESCCCCCCC1OC(=O)C1CCCc1ccc2ccccc2c1
InChIInChI=1S/C22H28O2/c1-2-3-4-5-13-21-20(22(23)24-21)12-8-9-17-14-15-18-10-6-7-11-19(18)16-17/h6-7,10-11,14-16,20-21H,2-5,8-9,12-13H2,1H3
InChIKeyRHLGCSKBSYSBPF-UHFFFAOYSA-N
XLogP5.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.46
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-hexyl-3-(3-naphthalen-2-ylpropyl)oxetan-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-3-(3-naphthalen-2-ylpropyl)oxetan-2-one?
The IUPAC name of 4-hexyl-3-(3-naphthalen-2-ylpropyl)oxetan-2-one (CID 122456293) is 4-hexyl-3-(3-naphthalen-2-ylpropyl)oxetan-2-one.
What is the SMILES notation for 4-hexyl-3-(3-naphthalen-2-ylpropyl)oxetan-2-one?
The canonical SMILES for 4-hexyl-3-(3-naphthalen-2-ylpropyl)oxetan-2-one is CCCCCCC1OC(=O)C1CCCc1ccc2ccccc2c1.
What is the InChIKey of 4-hexyl-3-(3-naphthalen-2-ylpropyl)oxetan-2-one?
The InChIKey is RHLGCSKBSYSBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O2/c1-2-3-4-5-13-21-20(22(23)24-21)12-8-9-17-14-15-18-10-6-7-11-19(18)16-17/h6-7,10-11,14-16,20-21H,2-5,8-9,12-13H2,1H3.
What are the key properties of 4-hexyl-3-(3-naphthalen-2-ylpropyl)oxetan-2-one?
4-hexyl-3-(3-naphthalen-2-ylpropyl)oxetan-2-one has a molecular weight of 324.46 g/mol, XLogP of 5.67, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-3-(3-naphthalen-2-ylpropyl)oxetan-2-one is sourced from PubChem (CID 122456293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).