oxolan-2-ylmethyl octanoate

C13H24O3 — CID 551318

IUPACoxolan-2-ylmethyl octanoate
SMILESCCCCCCCC(=O)OCC1CCCO1
InChIInChI=1S/C13H24O3/c1-2-3-4-5-6-9-13(14)16-11-12-8-7-10-15-12/h12H,2-11H2,1H3
InChIKeyYSQZRHYJAJOFIN-UHFFFAOYSA-N
MW228.33 g/mol
LogP3.07
Rot. Bonds8

About oxolan-2-ylmethyl octanoate

oxolan-2-ylmethyl octanoate (PubChem CID 551318) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is oxolan-2-ylmethyl octanoate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl octanoate
PubChem CID551318
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Nameoxolan-2-ylmethyl octanoate
SMILESCCCCCCCC(=O)OCC1CCCO1
InChIInChI=1S/C13H24O3/c1-2-3-4-5-6-9-13(14)16-11-12-8-7-10-15-12/h12H,2-11H2,1H3
InChIKeyYSQZRHYJAJOFIN-UHFFFAOYSA-N
XLogP3.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze oxolan-2-ylmethyl octanoate 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 oxolan-2-ylmethyl octanoate?
The IUPAC name of oxolan-2-ylmethyl octanoate (CID 551318) is oxolan-2-ylmethyl octanoate.
What is the SMILES notation for oxolan-2-ylmethyl octanoate?
The canonical SMILES for oxolan-2-ylmethyl octanoate is CCCCCCCC(=O)OCC1CCCO1.
What is the InChIKey of oxolan-2-ylmethyl octanoate?
The InChIKey is YSQZRHYJAJOFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-2-3-4-5-6-9-13(14)16-11-12-8-7-10-15-12/h12H,2-11H2,1H3.
What are the key properties of oxolan-2-ylmethyl octanoate?
oxolan-2-ylmethyl octanoate has a molecular weight of 228.33 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl octanoate is sourced from PubChem (CID 551318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).