[2-acetyloxy-3-(5-dec-9-enyl-2-oxooxolan-3-yl)propyl] acetate

C21H34O6 — CID 163027359

IUPAC[2-acetyloxy-3-(5-dec-9-enyl-2-oxooxolan-3-yl)propyl] acetate
SMILESC=CCCCCCCCCC1CC(CC(COC(C)=O)OC(C)=O)C(=O)O1
InChIInChI=1S/C21H34O6/c1-4-5-6-7-8-9-10-11-12-19-13-18(21(24)27-19)14-20(26-17(3)23)15-25-16(2)22/h4,18-20H,1,5-15H2,2-3H3
InChIKeyZQUUBRUJNWEHHO-UHFFFAOYSA-N
MW382.50 g/mol
LogP4.11
Rot. Bonds14

About [2-acetyloxy-3-(5-dec-9-enyl-2-oxooxolan-3-yl)propyl] acetate

[2-acetyloxy-3-(5-dec-9-enyl-2-oxooxolan-3-yl)propyl] acetate (PubChem CID 163027359) has the molecular formula C21H34O6 and a molecular weight of 382.50 g/mol. Its IUPAC name is [2-acetyloxy-3-(5-dec-9-enyl-2-oxooxolan-3-yl)propyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-(5-dec-9-enyl-2-oxooxolan-3-yl)propyl] acetate
PubChem CID163027359
Molecular FormulaC21H34O6
Molecular Weight382.50 g/mol
Exact Mass382.24
IUPAC Name[2-acetyloxy-3-(5-dec-9-enyl-2-oxooxolan-3-yl)propyl] acetate
SMILESC=CCCCCCCCCC1CC(CC(COC(C)=O)OC(C)=O)C(=O)O1
InChIInChI=1S/C21H34O6/c1-4-5-6-7-8-9-10-11-12-19-13-18(21(24)27-19)14-20(26-17(3)23)15-25-16(2)22/h4,18-20H,1,5-15H2,2-3H3
InChIKeyZQUUBRUJNWEHHO-UHFFFAOYSA-N
XLogP4.11
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [2-acetyloxy-3-(5-dec-9-enyl-2-oxooxolan-3-yl)propyl] acetate 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 [2-acetyloxy-3-(5-dec-9-enyl-2-oxooxolan-3-yl)propyl] acetate?
The IUPAC name of [2-acetyloxy-3-(5-dec-9-enyl-2-oxooxolan-3-yl)propyl] acetate (CID 163027359) is [2-acetyloxy-3-(5-dec-9-enyl-2-oxooxolan-3-yl)propyl] acetate.
What is the SMILES notation for [2-acetyloxy-3-(5-dec-9-enyl-2-oxooxolan-3-yl)propyl] acetate?
The canonical SMILES for [2-acetyloxy-3-(5-dec-9-enyl-2-oxooxolan-3-yl)propyl] acetate is C=CCCCCCCCCC1CC(CC(COC(C)=O)OC(C)=O)C(=O)O1.
What is the InChIKey of [2-acetyloxy-3-(5-dec-9-enyl-2-oxooxolan-3-yl)propyl] acetate?
The InChIKey is ZQUUBRUJNWEHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O6/c1-4-5-6-7-8-9-10-11-12-19-13-18(21(24)27-19)14-20(26-17(3)23)15-25-16(2)22/h4,18-20H,1,5-15H2,2-3H3.
What are the key properties of [2-acetyloxy-3-(5-dec-9-enyl-2-oxooxolan-3-yl)propyl] acetate?
[2-acetyloxy-3-(5-dec-9-enyl-2-oxooxolan-3-yl)propyl] acetate has a molecular weight of 382.50 g/mol, XLogP of 4.11, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-(5-dec-9-enyl-2-oxooxolan-3-yl)propyl] acetate is sourced from PubChem (CID 163027359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).